TY  - JOUR
AU  - Stepanović, Stepan
AU  - Hopfgartner, Gérard
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7222
AB  - A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector.
PB  - American Chemical Society (ACS)
T2  - Journal of the American Society for Mass Spectrometry
T1  - Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid
VL  - 34
IS  - 4
SP  - 562
EP  - 569
DO  - 10.1021/jasms.2c00297
ER  - 

@article{
author = "Stepanović, Stepan and Hopfgartner, Gérard",
year = "2023",
abstract = "A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of the American Society for Mass Spectrometry",
title = "Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid",
volume = "34",
number = "4",
pages = "562-569",
doi = "10.1021/jasms.2c00297"
}

Stepanović, S.,& Hopfgartner, G.. (2023). Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid. in Journal of the American Society for Mass Spectrometry
American Chemical Society (ACS)., 34(4), 562-569.
https://doi.org/10.1021/jasms.2c00297

Stepanović S, Hopfgartner G. Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid. in Journal of the American Society for Mass Spectrometry. 2023;34(4):562-569.
doi:10.1021/jasms.2c00297 .

Stepanović, Stepan, Hopfgartner, Gérard, "Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid" in Journal of the American Society for Mass Spectrometry, 34, no. 4 (2023):562-569,
https://doi.org/10.1021/jasms.2c00297 . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Lai, Rui
AU  - Elstner, Marcus
AU  - Gruden, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Cui, Qiang
PY  - 2020
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4030
AB  - To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred to as DFTB3+U, the approach treats the d, f electron repulsions with rotationally invariant orbital–orbital interactions and a Hartree–Fock model; this represents a major conceptual improvement over the original DFTB3 approach, which treats the d, f-shell interactions in a highly averaged fashion without orbital level of description. The DFTB3+U approach is tested using a series of nickel compounds that feature Ni(II) and Ni(III) oxidation states. By using parameters developed with the original DFTB3 Hamiltonian and empirical +U parameters (F0/2/4 Slater integrals), we observe that the DFTB3+U model indeed provides substantial improvements over the original DFTB3 model for a number of properties of the nickel compounds, including the population and spin polarization of the d-shell, nature of the frontier orbitals, ligand field splitting and the energy different between low and high spin states at OPBE optimized structures. This proof-of-concept study suggests that with self-consistent parameterization of the electronic and +U parameters, the DFTB3+U model can develop into a promising model that can be used to efficiently study reactive events involving transition metals ion condensed phase systems. The methodology can be integrated with other approximate QM methods as well, such as the extended tight binding (xTB) approach.
PB  - Royal Society of Chemistry (RSC)
T2  - Physical Chemistry Chemical Physics
T1  - Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+                    U                    model on nickel coordination compounds
VL  - 22
IS  - 46
SP  - 27084
EP  - 27095
DO  - 10.1039/D0CP04694A
ER  - 

@article{
author = "Stepanović, Stepan and Lai, Rui and Elstner, Marcus and Gruden, Maja and Garcia-Fernandez, Pablo and Cui, Qiang",
year = "2020",
abstract = "To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred to as DFTB3+U, the approach treats the d, f electron repulsions with rotationally invariant orbital–orbital interactions and a Hartree–Fock model; this represents a major conceptual improvement over the original DFTB3 approach, which treats the d, f-shell interactions in a highly averaged fashion without orbital level of description. The DFTB3+U approach is tested using a series of nickel compounds that feature Ni(II) and Ni(III) oxidation states. By using parameters developed with the original DFTB3 Hamiltonian and empirical +U parameters (F0/2/4 Slater integrals), we observe that the DFTB3+U model indeed provides substantial improvements over the original DFTB3 model for a number of properties of the nickel compounds, including the population and spin polarization of the d-shell, nature of the frontier orbitals, ligand field splitting and the energy different between low and high spin states at OPBE optimized structures. This proof-of-concept study suggests that with self-consistent parameterization of the electronic and +U parameters, the DFTB3+U model can develop into a promising model that can be used to efficiently study reactive events involving transition metals ion condensed phase systems. The methodology can be integrated with other approximate QM methods as well, such as the extended tight binding (xTB) approach.",
publisher = "Royal Society of Chemistry (RSC)",
journal = "Physical Chemistry Chemical Physics",
title = "Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+                    U                    model on nickel coordination compounds",
volume = "22",
number = "46",
pages = "27084-27095",
doi = "10.1039/D0CP04694A"
}

Stepanović, S., Lai, R., Elstner, M., Gruden, M., Garcia-Fernandez, P.,& Cui, Q.. (2020). Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+                    U                    model on nickel coordination compounds. in Physical Chemistry Chemical Physics
Royal Society of Chemistry (RSC)., 22(46), 27084-27095.
https://doi.org/10.1039/D0CP04694A

Stepanović S, Lai R, Elstner M, Gruden M, Garcia-Fernandez P, Cui Q. Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+                    U                    model on nickel coordination compounds. in Physical Chemistry Chemical Physics. 2020;22(46):27084-27095.
doi:10.1039/D0CP04694A .

Stepanović, Stepan, Lai, Rui, Elstner, Marcus, Gruden, Maja, Garcia-Fernandez, Pablo, Cui, Qiang, "Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+                    U                    model on nickel coordination compounds" in Physical Chemistry Chemical Physics, 22, no. 46 (2020):27084-27095,
https://doi.org/10.1039/D0CP04694A . .

TY  - JOUR
AU  - Steen, Jorn D.
AU  - Stepanović, Stepan
AU  - Parvizian, Mahsa
AU  - de Boer, Johannes W.
AU  - Hage, Ronald
AU  - Chen, Juan
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Browne, Wesley R.
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6800
AB  - Lewis acid (LA) activation by coordination to metal oxido species has emerged as a new strategy in catalytic oxidations. Despite the many reports of enhancement of performance in oxidation catalysis, direct evidence for LA-catalyst interactions under catalytically relevant conditions is lacking. Here, we show, using the oxidation of alkenes with H2O2 and the catalyst [Mn2(μ-O)3(tmtacn)2](PF6)2 (1), that Lewis acids commonly used to enhance catalytic activity, e.g., Sc(OTf)3, in fact undergo hydrolysis with adventitious water to release a strong Brønsted acid. The formation of Brønsted acids in situ is demonstrated using a combination of resonance Raman, UV/vis absorption spectroscopy, cyclic voltammetry, isotope labeling, and DFT calculations. The involvement of Brønsted acids in LA enhanced systems shown here holds implications for the conclusions reached in regard to the relevance of direct LA-metal oxido interactions under catalytic conditions.
PB  - American Chemical Society
T2  - Inorganic Chemistry
T1  - Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
VL  - 58
IS  - 21
SP  - 14924
EP  - 14930
DO  - 10.1021/acs.inorgchem.9b02737
ER  - 

@article{
author = "Steen, Jorn D. and Stepanović, Stepan and Parvizian, Mahsa and de Boer, Johannes W. and Hage, Ronald and Chen, Juan and Swart, Marcel and Gruden-Pavlović, Maja and Browne, Wesley R.",
year = "2019",
abstract = "Lewis acid (LA) activation by coordination to metal oxido species has emerged as a new strategy in catalytic oxidations. Despite the many reports of enhancement of performance in oxidation catalysis, direct evidence for LA-catalyst interactions under catalytically relevant conditions is lacking. Here, we show, using the oxidation of alkenes with H2O2 and the catalyst [Mn2(μ-O)3(tmtacn)2](PF6)2 (1), that Lewis acids commonly used to enhance catalytic activity, e.g., Sc(OTf)3, in fact undergo hydrolysis with adventitious water to release a strong Brønsted acid. The formation of Brønsted acids in situ is demonstrated using a combination of resonance Raman, UV/vis absorption spectroscopy, cyclic voltammetry, isotope labeling, and DFT calculations. The involvement of Brønsted acids in LA enhanced systems shown here holds implications for the conclusions reached in regard to the relevance of direct LA-metal oxido interactions under catalytic conditions.",
publisher = "American Chemical Society",
journal = "Inorganic Chemistry",
title = "Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation",
volume = "58",
number = "21",
pages = "14924-14930",
doi = "10.1021/acs.inorgchem.9b02737"
}

Steen, J. D., Stepanović, S., Parvizian, M., de Boer, J. W., Hage, R., Chen, J., Swart, M., Gruden-Pavlović, M.,& Browne, W. R.. (2019). Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. in Inorganic Chemistry
American Chemical Society., 58(21), 14924-14930.
https://doi.org/10.1021/acs.inorgchem.9b02737

Steen JD, Stepanović S, Parvizian M, de Boer JW, Hage R, Chen J, Swart M, Gruden-Pavlović M, Browne WR. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation. in Inorganic Chemistry. 2019;58(21):14924-14930.
doi:10.1021/acs.inorgchem.9b02737 .

Steen, Jorn D., Stepanović, Stepan, Parvizian, Mahsa, de Boer, Johannes W., Hage, Ronald, Chen, Juan, Swart, Marcel, Gruden-Pavlović, Maja, Browne, Wesley R., "Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation" in Inorganic Chemistry, 58, no. 21 (2019):14924-14930,
https://doi.org/10.1021/acs.inorgchem.9b02737 . .

TY  - DATA
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4446
AB  - Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, J; Frontier molecular orbitals for MnCp2 in D5h symmetry; IDP analysis of low symmetry vibrations for both MnCp2 and [FeCp2]+; IDP analysis of the high symmetry vibrations in MnCp2.
PB  - American Chemical Society (ACS)
T2  - Journal of Chemical Information and Modeling
T1  - Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"
DO  - 10.1021/acs.jcim.8b00870.s001
ER  - 

@misc{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Extended computational details and theoretical background, EDA analysis, IDP analysis, additional references and figures. Additional figures: Model for the manganocene dimer that was utilized to extract coupling constant, J; Frontier molecular orbitals for MnCp2 in D5h symmetry; IDP analysis of low symmetry vibrations for both MnCp2 and [FeCp2]+; IDP analysis of the high symmetry vibrations in MnCp2.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Chemical Information and Modeling",
title = "Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"",
doi = "10.1021/acs.jcim.8b00870.s001"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States". in Journal of Chemical Information and Modeling
American Chemical Society (ACS)..
https://doi.org/10.1021/acs.jcim.8b00870.s001

Stepanović S, Zlatar M, Swart M, Gruden M. Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States". in Journal of Chemical Information and Modeling. 2019;.
doi:10.1021/acs.jcim.8b00870.s001 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Supporting Information for: "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States"" in Journal of Chemical Information and Modeling (2019),
https://doi.org/10.1021/acs.jcim.8b00870.s001 . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2907
AB  - Although the unusual structural, magnetic,electronic, and spin characteristics of manganocene hasintrigued scientists for decades, a unified explanation andrationalization of its properties has not yet been provided.Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back tothe manganocene’s peculiar electronic structure, mainly,the degenerate ground state and close-lying electronic andspin states.
PB  - American Chemical Society (ACS)
T2  - Journal of Chemical Information and Modeling
T1  - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
VL  - 59
IS  - 5
SP  - 1806
EP  - 1810
DO  - 10.1021/acs.jcim.8b00870
ER  - 

@article{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Although the unusual structural, magnetic,electronic, and spin characteristics of manganocene hasintrigued scientists for decades, a unified explanation andrationalization of its properties has not yet been provided.Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back tothe manganocene’s peculiar electronic structure, mainly,the degenerate ground state and close-lying electronic andspin states.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Chemical Information and Modeling",
title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States",
volume = "59",
number = "5",
pages = "1806-1810",
doi = "10.1021/acs.jcim.8b00870"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling
American Chemical Society (ACS)., 59(5), 1806-1810.
https://doi.org/10.1021/acs.jcim.8b00870

Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810.
doi:10.1021/acs.jcim.8b00870 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2894
AB  - Although the unusual structural, magnetic,
electronic, and spin characteristics of manganocene has
intrigued scientists for decades, a unified explanation and
rationalization of its properties has not yet been provided.
Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to
the manganocene’s peculiar electronic structure, mainly,
the degenerate ground state and close-lying electronic and
spin states.
PB  - American Chemical Society (ACS)
T2  - Journal of Chemical Information and Modeling
T1  - The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States
VL  - 59
IS  - 5
SP  - 1806
EP  - 1810
DO  - 10.1021/acs.jcim.8b00870
ER  - 

@article{
author = "Stepanović, Stepan and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2019",
abstract = "Although the unusual structural, magnetic,
electronic, and spin characteristics of manganocene has
intrigued scientists for decades, a unified explanation and
rationalization of its properties has not yet been provided.
Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to
the manganocene’s peculiar electronic structure, mainly,
the degenerate ground state and close-lying electronic and
spin states.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of Chemical Information and Modeling",
title = "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States",
volume = "59",
number = "5",
pages = "1806-1810",
doi = "10.1021/acs.jcim.8b00870"
}

Stepanović, S., Zlatar, M., Swart, M.,& Gruden, M.. (2019). The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling
American Chemical Society (ACS)., 59(5), 1806-1810.
https://doi.org/10.1021/acs.jcim.8b00870

Stepanović S, Zlatar M, Swart M, Gruden M. The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States. in Journal of Chemical Information and Modeling. 2019;59(5):1806-1810.
doi:10.1021/acs.jcim.8b00870 .

Stepanović, Stepan, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin States" in Journal of Chemical Information and Modeling, 59, no. 5 (2019):1806-1810,
https://doi.org/10.1021/acs.jcim.8b00870 . .

TY  - THES
AU  - Stepanović, Stepan
PY  - 2018
UR  - http://eteze.bg.ac.rs/application/showtheses?thesesId=5998
UR  - https://fedorabg.bg.ac.rs/fedora/get/o:18252/bdef:Content/download
UR  - http://vbs.rs/scripts/cobiss?command=DISPLAY&base=70036&RID=50436879
UR  - http://nardus.mpn.gov.rs/123456789/9878
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2581
AB  - Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally,  is challenging task both from an experimental and theoretical point-of-view...
AB  - Mnoge fascinantne osobenosti koordinacione hemije potiču od činjenice da male promene u okruženju centralnog metala mogu izazvati velike promene u svojstvima jedinjenja. Štaviše, većina jona prelaznih metala (TM) sa delimično popunjenim d-orbitalama može manifestovati različit spinski multiplicitet u osnovnom stanju, tj. različita spinska stanja. Identitet osnovnog spinskog stanja i analiza i opis bliskih spinskih stanja različitog multipliciteta su od ključnog značaja za razumevanje mikroskopskog porekla reaktivnosti, elektrohemijskih osobina, fotohemijskog ponašanja biomolekula, industrijske katalize i spin-crossover (SCO) jedinjenja. Međutim, razjašnjavanje uloge i efekta različitih spinskih stanja na osobine sistema, pa čak i samo određivanje osnovnog spinskog stanja je komplikovan zadatak sa eksperimentalne kao i teorijske tačke gledišta...
PB  - Универзитет у Београду, Хемијски факултет
T2  - Универзитет у Београду
T1  - Density functional approximations for spin state energetics in transition-metal complexes
UR  - https://hdl.handle.net/21.15107/rcub_nardus_9878
ER  - 

@phdthesis{
author = "Stepanović, Stepan",
year = "2018",
abstract = "Many fascinating features of coordination chemistry originate from the fact that small changes in metal ion environment can induce big changes in the properties of the compounds. Moreover, most transition-metal (TM) ions with partially filled d-shells can manifest different spin multiplicity in the ground state that is, different spin states. The identity of the ground spin state and the analysis and description of close lying states of different multiplicity is of crucial importance for the understanding of the microscopic origin of the reactivity, electrochemistry and photochemistry in biomolecules, industrial catalysis and in spin crossover compounds. However, elucidating the role and effect of different spin states on the properties of a system, and even determining which spin state occurs naturally,  is challenging task both from an experimental and theoretical point-of-view..., Mnoge fascinantne osobenosti koordinacione hemije potiču od činjenice da male promene u okruženju centralnog metala mogu izazvati velike promene u svojstvima jedinjenja. Štaviše, većina jona prelaznih metala (TM) sa delimično popunjenim d-orbitalama može manifestovati različit spinski multiplicitet u osnovnom stanju, tj. različita spinska stanja. Identitet osnovnog spinskog stanja i analiza i opis bliskih spinskih stanja različitog multipliciteta su od ključnog značaja za razumevanje mikroskopskog porekla reaktivnosti, elektrohemijskih osobina, fotohemijskog ponašanja biomolekula, industrijske katalize i spin-crossover (SCO) jedinjenja. Međutim, razjašnjavanje uloge i efekta različitih spinskih stanja na osobine sistema, pa čak i samo određivanje osnovnog spinskog stanja je komplikovan zadatak sa eksperimentalne kao i teorijske tačke gledišta...",
publisher = "Универзитет у Београду, Хемијски факултет",
journal = "Универзитет у Београду",
title = "Density functional approximations for spin state energetics in transition-metal complexes",
url = "https://hdl.handle.net/21.15107/rcub_nardus_9878"
}

Stepanović, S.. (2018). Density functional approximations for spin state energetics in transition-metal complexes. in Универзитет у Београду
Универзитет у Београду, Хемијски факултет..
https://hdl.handle.net/21.15107/rcub_nardus_9878

Stepanović S. Density functional approximations for spin state energetics in transition-metal complexes. in Универзитет у Београду. 2018;.
https://hdl.handle.net/21.15107/rcub_nardus_9878 .

Stepanović, Stepan, "Density functional approximations for spin state energetics in transition-metal complexes" in Универзитет у Београду (2018),
https://hdl.handle.net/21.15107/rcub_nardus_9878 .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Gruden, Maja
AU  - Radanović, Dušanka
AU  - Anđelković, Katarina
PY  - 2018
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2332
AB  - The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard's T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS- anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state.
PB  - Springer/Plenum Publishers, New York
T2  - Structural Chemistry
T1  - Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard's T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state
VL  - 29
IS  - 6
SP  - 1797
EP  - 1806
DO  - 10.1007/s11224-018-1155-8
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Milenković, Milica R. and Turel, Iztok and Gruden, Maja and Radanović, Dušanka and Anđelković, Katarina",
year = "2018",
abstract = "The isothiocyanato Zn(II) complex (1) and mixed isothiocyanato/thiocyanato Cd(II) complex (2) with the condensation product of 2-acetylpyridine and trimethylammoniumacetohydrazide chloride (Girard's T reagent) (HLCl) were investigated both experimentally and theoretically. The crystal structures of both complexes showed tridentate N2O coordination of hydrazine ligand. In complex 1 square-pyramidal coordination surrounding of Zn(II) consists of deprotonated hydrazone ligand and two isothiocyanato ligands, while in octahedral Cd(II) complex ligand is coordinated without deprotonation as a positively charged species and coordination geometry is completed with two N-coordinated and one S-coordinated NCS- anions. NMR spectroscopy and molar conductivity results for Cd(II) and Zn(II) complexes indicated their instability in solution. DFT calculations were performed to explain coordination preference and stability of complexes 1 and 2 in solid state and in solution. The obtained Cd(II) complex is the first reported mononuclear pseudohalide/halide Cd(II) complex with quinoline-/pyridine-based hydrazone ligands possessing octahedral geometry in solid state. In this complex, H-bonding has significant impact on coordination number and supramolecular assembly in solid state.",
publisher = "Springer/Plenum Publishers, New York",
journal = "Structural Chemistry",
title = "Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard's T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state",
volume = "29",
number = "6",
pages = "1797-1806",
doi = "10.1007/s11224-018-1155-8"
}

Čobeljić, B., Pevec, A., Stepanović, S., Milenković, M. R., Turel, I., Gruden, M., Radanović, D.,& Anđelković, K.. (2018). Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard's T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state. in Structural Chemistry
Springer/Plenum Publishers, New York., 29(6), 1797-1806.
https://doi.org/10.1007/s11224-018-1155-8

Čobeljić B, Pevec A, Stepanović S, Milenković MR, Turel I, Gruden M, Radanović D, Anđelković K. Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard's T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state. in Structural Chemistry. 2018;29(6):1797-1806.
doi:10.1007/s11224-018-1155-8 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Milenković, Milica R., Turel, Iztok, Gruden, Maja, Radanović, Dušanka, Anđelković, Katarina, "Structural diversity of isothiocyanato Cd(II) and Zn(II) Girard's T hydrazone complexes in solution and solid state: effect of H-bonding on coordination number and supramolecular assembly of Cd(II) complex in solid state" in Structural Chemistry, 29, no. 6 (2018):1797-1806,
https://doi.org/10.1007/s11224-018-1155-8 . .

TY  - CONF
AU  - Šuljagić, Marija
AU  - Anđelković, Ljubica
AU  - Jeremić, Dejan
AU  - Stojaković, Dušanka
AU  - Stepanović, Stepan
AU  - Nikolić, Aleksandar S.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5890
AB  - Nickel zinc ferrite nanoparticles NixZn(1-x)Fe2O4 (x = 0, 0.25, 0.50, 0.75, 1) have been synthesized by thermal decomposition method using acetylacetonate complexes as precursors. A novel dispersion method using starch as ferrite coatings is proposed. The synthesized nanoparticles (coated and uncoated) were characterized by X-ray powder diffraction (XRPD) which indicated pure phase spinel forms. The lattice parameter increases with the increase in concentration of nickel.
PB  - Skopje: Society of the chemists and technologists of Macedonia
C3  - Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia
T1  - Synthesis and characterization of nickel zinc ferrofluids
SP  - 17
EP  - 17
UR  - https://hdl.handle.net/21.15107/rcub_cer_5890
ER  - 

@conference{
author = "Šuljagić, Marija and Anđelković, Ljubica and Jeremić, Dejan and Stojaković, Dušanka and Stepanović, Stepan and Nikolić, Aleksandar S.",
year = "2017",
abstract = "Nickel zinc ferrite nanoparticles NixZn(1-x)Fe2O4 (x = 0, 0.25, 0.50, 0.75, 1) have been synthesized by thermal decomposition method using acetylacetonate complexes as precursors. A novel dispersion method using starch as ferrite coatings is proposed. The synthesized nanoparticles (coated and uncoated) were characterized by X-ray powder diffraction (XRPD) which indicated pure phase spinel forms. The lattice parameter increases with the increase in concentration of nickel.",
publisher = "Skopje: Society of the chemists and technologists of Macedonia",
journal = "Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia",
title = "Synthesis and characterization of nickel zinc ferrofluids",
pages = "17-17",
url = "https://hdl.handle.net/21.15107/rcub_cer_5890"
}

Šuljagić, M., Anđelković, L., Jeremić, D., Stojaković, D., Stepanović, S.,& Nikolić, A. S.. (2017). Synthesis and characterization of nickel zinc ferrofluids. in Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia
Skopje: Society of the chemists and technologists of Macedonia., 17-17.
https://hdl.handle.net/21.15107/rcub_cer_5890

Šuljagić M, Anđelković L, Jeremić D, Stojaković D, Stepanović S, Nikolić AS. Synthesis and characterization of nickel zinc ferrofluids. in Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia. 2017;:17-17.
https://hdl.handle.net/21.15107/rcub_cer_5890 .

Šuljagić, Marija, Anđelković, Ljubica, Jeremić, Dejan, Stojaković, Dušanka, Stepanović, Stepan, Nikolić, Aleksandar S., "Synthesis and characterization of nickel zinc ferrofluids" in Book of abstracts, XII Students' Congress of the Society of Chemists and Technologists of Macedonia, October 12-14, 2017, Skopje, Macedonia (2017):17-17,
https://hdl.handle.net/21.15107/rcub_cer_5890 .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Angelone, D.
AU  - Gruden, Maja
AU  - Swart, Marcel
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2153
AB  - Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.
PB  - Royal Soc Chemistry, Cambridge
T2  - Organic & Biomolecular Chemistry
T1  - The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2
VL  - 15
IS  - 37
SP  - 7860
EP  - 7868
DO  - 10.1039/c7ob01814b
ER  - 

@article{
author = "Stepanović, Stepan and Angelone, D. and Gruden, Maja and Swart, Marcel",
year = "2017",
abstract = "Iron-dependent enzymes and biomimetic iron complexes can catalyze the ring cleavage of very inert, aromatic compounds. The mechanisms of these transformations and the factors that lead either to extradiol cleavage or intradiol cleavage have not been fully understood. By using density functional theory we have elucidated the mechanism of the catalytic cycle for two biomimetic complexes, and explained the difference in the experimentally obtained products.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Organic & Biomolecular Chemistry",
title = "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2",
volume = "15",
number = "37",
pages = "7860-7868",
doi = "10.1039/c7ob01814b"
}

Stepanović, S., Angelone, D., Gruden, M.,& Swart, M.. (2017). The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic & Biomolecular Chemistry
Royal Soc Chemistry, Cambridge., 15(37), 7860-7868.
https://doi.org/10.1039/c7ob01814b

Stepanović S, Angelone D, Gruden M, Swart M. The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2. in Organic & Biomolecular Chemistry. 2017;15(37):7860-7868.
doi:10.1039/c7ob01814b .

Stepanović, Stepan, Angelone, D., Gruden, Maja, Swart, Marcel, "The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2" in Organic & Biomolecular Chemistry, 15, no. 37 (2017):7860-7868,
https://doi.org/10.1039/c7ob01814b . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Anđelković, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2734
AB  - Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
VL  - 38
IS  - 25
SP  - 2171
EP  - 2185
DO  - 10.1002/jcc.24866
ER  - 

@article{
author = "Gruden, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
abstract = "Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules",
volume = "38",
number = "25",
pages = "2171-2185",
doi = "10.1002/jcc.24866"
}

Gruden, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry
Wiley, Hoboken., 38(25), 2171-2185.
https://doi.org/10.1002/jcc.24866

Gruden M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry. 2017;38(25):2171-2185.
doi:10.1002/jcc.24866 .

Gruden, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" in Journal of Computational Chemistry, 38, no. 25 (2017):2171-2185,
https://doi.org/10.1002/jcc.24866 . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Anđelković, Ljubica
AU  - Jissy, Akkarapattiakal Kuriappan
AU  - Stepanović, Stepan
AU  - Zlatar, Matija
AU  - Cui, Qiang
AU  - Elstner, Marcus
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2131
AB  - Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.
PB  - Wiley, Hoboken
T2  - Journal of Computational Chemistry
T1  - Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules
VL  - 38
IS  - 25
SP  - 2171
EP  - 2185
DO  - 10.1002/jcc.24866
ER  - 

@article{
author = "Gruden, Maja and Anđelković, Ljubica and Jissy, Akkarapattiakal Kuriappan and Stepanović, Stepan and Zlatar, Matija and Cui, Qiang and Elstner, Marcus",
year = "2017",
abstract = "Density Functional Tight Binding (DFTB) models are two to three orders of magnitude faster than ab initio and Density Functional Theory (DFT) methods and therefore are particularly attractive in applications to large molecules and condensed phase systems. To establish the applicability of DFTB models to general chemical reactions, we conduct benchmark calculations for barrier heights and reaction energetics of organic molecules using existing databases and several new ones compiled in this study. Structures for the transition states and stable species have been fully optimized at the DFTB level, making it possible to characterize the reliability of DFTB models in a more thorough fashion compared to conducting single point energy calculations as done in previous benchmark studies. The encouraging results for the diverse sets of reactions studied here suggest that DFTB models, especially the most recent third-order version (DFTB3/3OB augmented with dispersion correction), in most cases provide satisfactory description of organic chemical reactions with accuracy almost comparable to popular DFT methods with large basis sets, although larger errors are also seen for certain cases. Therefore, DFTB models can be effective for mechanistic analysis (e.g., transition state search) of large (bio)molecules, especially when coupled with single point energy calculations at higher levels of theory.",
publisher = "Wiley, Hoboken",
journal = "Journal of Computational Chemistry",
title = "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules",
volume = "38",
number = "25",
pages = "2171-2185",
doi = "10.1002/jcc.24866"
}

Gruden, M., Anđelković, L., Jissy, A. K., Stepanović, S., Zlatar, M., Cui, Q.,& Elstner, M.. (2017). Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry
Wiley, Hoboken., 38(25), 2171-2185.
https://doi.org/10.1002/jcc.24866

Gruden M, Anđelković L, Jissy AK, Stepanović S, Zlatar M, Cui Q, Elstner M. Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. in Journal of Computational Chemistry. 2017;38(25):2171-2185.
doi:10.1002/jcc.24866 .

Gruden, Maja, Anđelković, Ljubica, Jissy, Akkarapattiakal Kuriappan, Stepanović, Stepan, Zlatar, Matija, Cui, Qiang, Elstner, Marcus, "Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules" in Journal of Computational Chemistry, 38, no. 25 (2017):2171-2185,
https://doi.org/10.1002/jcc.24866 . .

TY  - JOUR
AU  - Adhikary, Jaydeep
AU  - Chakraborty, Aratrika
AU  - Dasgupta, Sanchari
AU  - Chattopadhyay, Shyamal Kumar
AU  - Kruszynski, Rafal
AU  - Trzesowska-Kruszynska, Agata
AU  - Stepanović, Stepan
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
AU  - Das, Debasis
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1844
AB  - Three new mononuclear manganese(II) complexes, namely [Mn(HL)(2)]center dot 2ClO(4) (1), [Mn(HL)(N(CN)(2)) (H2O)(2)]center dot ClO4 (2) and [Mn(HL)(SCN)(2)] (3) [LH = 4-tert-butyl-2,6-bis-[(2-pyridin-2-yl-ethylimino)-methyl]-phenol], have been synthesized and structurally characterized. An "end-off" compartmental ligand (LH) possesses two symmetrical compartments with N2O binding sites but accommodates only one manganese atom instead of two due to the protonation of the imine nitrogen of one compartment. Although all three complexes are mononuclear, complex 1 is unique as it has a 1 : 2 metal to ligand stoichiometry. The catalytic promiscuity of complexes 1-3 in terms of two different bio-relevant catalytic activities namely catecholase and phenoxazinone synthase has been thoroughly investigated. EPR and cyclic voltametric studies reveal that radical formation rather than metal centered redox participation is responsible for their catecholase-like and phenoxazinone synthase-like catalytic activity. A computational approach suggests that imine bond bound radical generation rather than phenoxo radical formation is most likely responsible for the oxidizing properties of the complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Dalton Transactions
T1  - Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity
VL  - 45
IS  - 31
SP  - 12409
EP  - 12422
DO  - 10.1039/c6dt00625f
ER  - 

@article{
author = "Adhikary, Jaydeep and Chakraborty, Aratrika and Dasgupta, Sanchari and Chattopadhyay, Shyamal Kumar and Kruszynski, Rafal and Trzesowska-Kruszynska, Agata and Stepanović, Stepan and Gruden-Pavlović, Maja and Swart, Marcel and Das, Debasis",
year = "2016",
abstract = "Three new mononuclear manganese(II) complexes, namely [Mn(HL)(2)]center dot 2ClO(4) (1), [Mn(HL)(N(CN)(2)) (H2O)(2)]center dot ClO4 (2) and [Mn(HL)(SCN)(2)] (3) [LH = 4-tert-butyl-2,6-bis-[(2-pyridin-2-yl-ethylimino)-methyl]-phenol], have been synthesized and structurally characterized. An "end-off" compartmental ligand (LH) possesses two symmetrical compartments with N2O binding sites but accommodates only one manganese atom instead of two due to the protonation of the imine nitrogen of one compartment. Although all three complexes are mononuclear, complex 1 is unique as it has a 1 : 2 metal to ligand stoichiometry. The catalytic promiscuity of complexes 1-3 in terms of two different bio-relevant catalytic activities namely catecholase and phenoxazinone synthase has been thoroughly investigated. EPR and cyclic voltametric studies reveal that radical formation rather than metal centered redox participation is responsible for their catecholase-like and phenoxazinone synthase-like catalytic activity. A computational approach suggests that imine bond bound radical generation rather than phenoxo radical formation is most likely responsible for the oxidizing properties of the complexes.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Dalton Transactions",
title = "Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity",
volume = "45",
number = "31",
pages = "12409-12422",
doi = "10.1039/c6dt00625f"
}

Adhikary, J., Chakraborty, A., Dasgupta, S., Chattopadhyay, S. K., Kruszynski, R., Trzesowska-Kruszynska, A., Stepanović, S., Gruden-Pavlović, M., Swart, M.,& Das, D.. (2016). Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity. in Dalton Transactions
Royal Soc Chemistry, Cambridge., 45(31), 12409-12422.
https://doi.org/10.1039/c6dt00625f

Adhikary J, Chakraborty A, Dasgupta S, Chattopadhyay SK, Kruszynski R, Trzesowska-Kruszynska A, Stepanović S, Gruden-Pavlović M, Swart M, Das D. Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity. in Dalton Transactions. 2016;45(31):12409-12422.
doi:10.1039/c6dt00625f .

Adhikary, Jaydeep, Chakraborty, Aratrika, Dasgupta, Sanchari, Chattopadhyay, Shyamal Kumar, Kruszynski, Rafal, Trzesowska-Kruszynska, Agata, Stepanović, Stepan, Gruden-Pavlović, Maja, Swart, Marcel, Das, Debasis, "Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity" in Dalton Transactions, 45, no. 31 (2016):12409-12422,
https://doi.org/10.1039/c6dt00625f . .

TY  - JOUR
AU  - Fitzpatrick, Anthony J.
AU  - Stepanović, Stepan
AU  - Mueller-Bunz, Helge
AU  - Gruden-Pavlović, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Morgan, Grace G.
PY  - 2016
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1912
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3624
AB  - Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation is dependent on the nature of the charge-balancing anion, with small anions yielding a planar elongation and large anions freezing out a preferential axial elongation along one of the amine-Mn-imine directions within that same plane. Modulation of the lattice by changing the charge balancing anion results in mixing of the orbital symmetry due to vibrational perturbation.
PB  - Royal Soc Chemistry, Cambridge
T2  - Dalton Transactions
T1  - Challenges in assignment of orbital populations in a high spin manganese(III) complex
VL  - 45
IS  - 15
SP  - 6702
EP  - 6708
DO  - 10.1039/c5dt03914b
ER  - 

@article{
author = "Fitzpatrick, Anthony J. and Stepanović, Stepan and Mueller-Bunz, Helge and Gruden-Pavlović, Maja and Garcia-Fernandez, Pablo and Morgan, Grace G.",
year = "2016",
abstract = "Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation is dependent on the nature of the charge-balancing anion, with small anions yielding a planar elongation and large anions freezing out a preferential axial elongation along one of the amine-Mn-imine directions within that same plane. Modulation of the lattice by changing the charge balancing anion results in mixing of the orbital symmetry due to vibrational perturbation.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Dalton Transactions",
title = "Challenges in assignment of orbital populations in a high spin manganese(III) complex",
volume = "45",
number = "15",
pages = "6702-6708",
doi = "10.1039/c5dt03914b"
}

Fitzpatrick, A. J., Stepanović, S., Mueller-Bunz, H., Gruden-Pavlović, M., Garcia-Fernandez, P.,& Morgan, G. G.. (2016). Challenges in assignment of orbital populations in a high spin manganese(III) complex. in Dalton Transactions
Royal Soc Chemistry, Cambridge., 45(15), 6702-6708.
https://doi.org/10.1039/c5dt03914b

Fitzpatrick AJ, Stepanović S, Mueller-Bunz H, Gruden-Pavlović M, Garcia-Fernandez P, Morgan GG. Challenges in assignment of orbital populations in a high spin manganese(III) complex. in Dalton Transactions. 2016;45(15):6702-6708.
doi:10.1039/c5dt03914b .

Fitzpatrick, Anthony J., Stepanović, Stepan, Mueller-Bunz, Helge, Gruden-Pavlović, Maja, Garcia-Fernandez, Pablo, Morgan, Grace G., "Challenges in assignment of orbital populations in a high spin manganese(III) complex" in Dalton Transactions, 45, no. 15 (2016):6702-6708,
https://doi.org/10.1039/c5dt03914b . .

TY  - JOUR
AU  - Fitzpatrick, Anthony J.
AU  - Stepanović, Stepan
AU  - Mueller-Bunz, Helge
AU  - Gruden-Pavlović, Maja
AU  - Garcia-Fernandez, Pablo
AU  - Morgan, Grace G.
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3625
AB  - Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation is dependent on the nature of the charge-balancing anion, with small anions yielding a planar elongation and large anions freezing out a preferential axial elongation along one of the amine-Mn-imine directions within that same plane. Modulation of the lattice by changing the charge balancing anion results in mixing of the orbital symmetry due to vibrational perturbation.
PB  - Royal Soc Chemistry, Cambridge
T2  - Dalton Transactions
T1  - Challenges in assignment of orbital populations in a high spin manganese(III) complex
VL  - 45
IS  - 15
SP  - 6702
EP  - 6708
DO  - 10.1039/c5dt03914b
ER  - 

@article{
author = "Fitzpatrick, Anthony J. and Stepanović, Stepan and Mueller-Bunz, Helge and Gruden-Pavlović, Maja and Garcia-Fernandez, Pablo and Morgan, Grace G.",
year = "2016",
abstract = "Magnetic, structural and computational data of four complex salts with the same mononuclear high spin octahedral Mn(III) complex cation are reported. The manifestation of Jahn-Teller-like distortions in the Mn(III) cation is dependent on the nature of the charge-balancing anion, with small anions yielding a planar elongation and large anions freezing out a preferential axial elongation along one of the amine-Mn-imine directions within that same plane. Modulation of the lattice by changing the charge balancing anion results in mixing of the orbital symmetry due to vibrational perturbation.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Dalton Transactions",
title = "Challenges in assignment of orbital populations in a high spin manganese(III) complex",
volume = "45",
number = "15",
pages = "6702-6708",
doi = "10.1039/c5dt03914b"
}

Fitzpatrick, A. J., Stepanović, S., Mueller-Bunz, H., Gruden-Pavlović, M., Garcia-Fernandez, P.,& Morgan, G. G.. (2016). Challenges in assignment of orbital populations in a high spin manganese(III) complex. in Dalton Transactions
Royal Soc Chemistry, Cambridge., 45(15), 6702-6708.
https://doi.org/10.1039/c5dt03914b

Fitzpatrick AJ, Stepanović S, Mueller-Bunz H, Gruden-Pavlović M, Garcia-Fernandez P, Morgan GG. Challenges in assignment of orbital populations in a high spin manganese(III) complex. in Dalton Transactions. 2016;45(15):6702-6708.
doi:10.1039/c5dt03914b .

Fitzpatrick, Anthony J., Stepanović, Stepan, Mueller-Bunz, Helge, Gruden-Pavlović, Maja, Garcia-Fernandez, Pablo, Morgan, Grace G., "Challenges in assignment of orbital populations in a high spin manganese(III) complex" in Dalton Transactions, 45, no. 15 (2016):6702-6708,
https://doi.org/10.1039/c5dt03914b . .

TY  - JOUR
AU  - Ajdačić, Vladimir
AU  - Stepanović, Stepan
AU  - Zlatović, Mario
AU  - Gruden, Maja
AU  - Opsenica, Igor
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1951
AB  - The decarbonylative dibromination of 2-thiophenecarboxaldehyde derivatives with bromine under mild conditions is developed. The mechanism for the decarbonylation is investigated by experimental and instrumental techniques and is extended by a computational study. Alongside removal of the formyl group, this method enables functionalization of the starting compounds in a single reaction step, which can be further exploited for the synthesis of 2,5-diaryl-3-bromothiophenes and 2,3,5-triarylthiophenes.
PB  - Georg Thieme Verlag Kg, Stuttgart
T2  - Synthesis
T1  - Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine
VL  - 48
IS  - 24
SP  - 4423
EP  - 4430
DO  - 10.1055/s-0035-1562615
ER  - 

@article{
author = "Ajdačić, Vladimir and Stepanović, Stepan and Zlatović, Mario and Gruden, Maja and Opsenica, Igor",
year = "2016",
abstract = "The decarbonylative dibromination of 2-thiophenecarboxaldehyde derivatives with bromine under mild conditions is developed. The mechanism for the decarbonylation is investigated by experimental and instrumental techniques and is extended by a computational study. Alongside removal of the formyl group, this method enables functionalization of the starting compounds in a single reaction step, which can be further exploited for the synthesis of 2,5-diaryl-3-bromothiophenes and 2,3,5-triarylthiophenes.",
publisher = "Georg Thieme Verlag Kg, Stuttgart",
journal = "Synthesis",
title = "Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine",
volume = "48",
number = "24",
pages = "4423-4430",
doi = "10.1055/s-0035-1562615"
}

Ajdačić, V., Stepanović, S., Zlatović, M., Gruden, M.,& Opsenica, I.. (2016). Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine. in Synthesis
Georg Thieme Verlag Kg, Stuttgart., 48(24), 4423-4430.
https://doi.org/10.1055/s-0035-1562615

Ajdačić V, Stepanović S, Zlatović M, Gruden M, Opsenica I. Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine. in Synthesis. 2016;48(24):4423-4430.
doi:10.1055/s-0035-1562615 .

Ajdačić, Vladimir, Stepanović, Stepan, Zlatović, Mario, Gruden, Maja, Opsenica, Igor, "Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine" in Synthesis, 48, no. 24 (2016):4423-4430,
https://doi.org/10.1055/s-0035-1562615 . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2909
AB  - A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL  - 18
IS  - 42
SP  - 29122
EP  - 29130
DO  - 10.1039/c6cp03859j
ER  - 

@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden, Maja",
year = "2016",
abstract = "A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j"
}

Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden, M.. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j

Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130.
doi:10.1039/c6cp03859j .

Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Stepanović, Stepan
AU  - Vlahović, Filip
AU  - Zlatar, Matija
AU  - Gruden, Maja
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1928
AB  - A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines
VL  - 18
IS  - 42
SP  - 29122
EP  - 29130
DO  - 10.1039/c6cp03859j
ER  - 

@article{
author = "Anđelković, Ljubica and Stepanović, Stepan and Vlahović, Filip and Zlatar, Matija and Gruden, Maja",
year = "2016",
abstract = "A detailed Density Functional Theory (DFT) analysis was performed in order to study the multimode Jahn-Teller (JT) problem in the electronic ground state of manganese phthalocyanine (MnPc). A comparison with the magnesium phthalocyanine ion (MgPc-) and the phthalocyanine trianion (Pc3-), also prone to the JT effect, is presented. Our results clarify the origin and provide the microscopic insight into the symmetry breaking process. The JT distortion is highly influenced by the coordination of phthalocyanine to the Mn-II ion, and occurs over the whole system, while the MgPc- complex ion possesses mainly ligand-based instability.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines",
volume = "18",
number = "42",
pages = "29122-29130",
doi = "10.1039/c6cp03859j"
}

Anđelković, L., Stepanović, S., Vlahović, F., Zlatar, M.,& Gruden, M.. (2016). Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 18(42), 29122-29130.
https://doi.org/10.1039/c6cp03859j

Anđelković L, Stepanović S, Vlahović F, Zlatar M, Gruden M. Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines. in Physical Chemistry Chemical Physics. 2016;18(42):29122-29130.
doi:10.1039/c6cp03859j .

Anđelković, Ljubica, Stepanović, Stepan, Vlahović, Filip, Zlatar, Matija, Gruden, Maja, "Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines" in Physical Chemistry Chemical Physics, 18, no. 42 (2016):29122-29130,
https://doi.org/10.1039/c6cp03859j . .

TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1730
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
ER  - 

@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480"
}

Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480

Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480 .

Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry-A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 . .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1758
AB  - Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
VL  - 89
SP  - 271
EP  - 279
DO  - 10.1016/j.poly.2015.01.024
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina",
year = "2015",
abstract = "Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde",
volume = "89",
pages = "271-279",
doi = "10.1016/j.poly.2015.01.024"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K.. (2015). Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 89, 271-279.
https://doi.org/10.1016/j.poly.2015.01.024

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković K. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron. 2015;89:271-279.
doi:10.1016/j.poly.2015.01.024 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina, "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde" in Polyhedron, 89 (2015):271-279,
https://doi.org/10.1016/j.poly.2015.01.024 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Garcia-Fuente, Amador
AU  - Zlatar, Matija
AU  - Daul, Claude
AU  - Stepanović, Stepan
AU  - Garcia-Fernandez, Pablo
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2911
AB  - In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.
PB  - Wiley-VCH Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation
VL  - 21
IS  - 9
SP  - 3716
EP  - 3726
DO  - 10.1002/chem.201405480
ER  - 

@article{
author = "Perić, Marko and Garcia-Fuente, Amador and Zlatar, Matija and Daul, Claude and Stepanović, Stepan and Garcia-Fernandez, Pablo and Gruden-Pavlović, Maja",
year = "2015",
abstract = "In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [NiTpCl] complexes, the magnetic anisotropy arises as a consequence of out-of-state spin-orbit coupling, and covalent changes induced by the substitution of hydrogen atoms on the pyrazolyl rings does not lead to drastic changes in the magnetic anisotropy. On the other hand, much larger magnetic anisotropies were predicted in complexes displaying a degenerate ground state, namely [MnTpCl](+) and [FeTpCl], due to in-state spin-orbit coupling. The anisotropy in these systems was shown to be very sensitive to perturbations, for example, chemical substitution and distortions due to the Jahn-Teller effect. We found that by substituting the hydrogen atoms in [MnTpCl](+) and [FeTpCl] by methyl and tert-butyl groups, certain covalent contributions to the magnetic anisotropy energy (MAE) could be controlled, thereby achieving higher values. Moreover, we showed that the selection of ion has important consequences for the symmetry of the ground spin-orbit term, opening the possibility of achieving zero magnetic tunneling even in non-Kramers ions. We have also shown that substitution may also contribute to a quenching of the Jahn-Teller effect, which could significantly reduce the magnetic anisotropy of the complexes studied.",
publisher = "Wiley-VCH Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation",
volume = "21",
number = "9",
pages = "3716-3726",
doi = "10.1002/chem.201405480"
}

Perić, M., Garcia-Fuente, A., Zlatar, M., Daul, C., Stepanović, S., Garcia-Fernandez, P.,& Gruden-Pavlović, M.. (2015). Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal
Wiley-VCH Verlag Gmbh, Weinheim., 21(9), 3716-3726.
https://doi.org/10.1002/chem.201405480

Perić M, Garcia-Fuente A, Zlatar M, Daul C, Stepanović S, Garcia-Fernandez P, Gruden-Pavlović M. Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation. in Chemistry-A European Journal. 2015;21(9):3716-3726.
doi:10.1002/chem.201405480 .

Perić, Marko, Garcia-Fuente, Amador, Zlatar, Matija, Daul, Claude, Stepanović, Stepan, Garcia-Fernandez, Pablo, Gruden-Pavlović, Maja, "Magnetic Anisotropy in "Scorpionate" First-Row Transition-Metal Complexes: A Theoretical Investigation" in Chemistry-A European Journal, 21, no. 9 (2015):3716-3726,
https://doi.org/10.1002/chem.201405480 . .

TY  - JOUR
AU  - Čobeljić, Božidar
AU  - Pevec, Andrej
AU  - Stepanović, Stepan
AU  - Spasojević, Vojislav
AU  - Milenković, Milica R.
AU  - Turel, Iztok
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Anđelković, Katarina
PY  - 2015
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/3021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3143
AB  - Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde
VL  - 89
SP  - 271
EP  - 279
DO  - 10.1016/j.poly.2015.01.024
ER  - 

@article{
author = "Čobeljić, Božidar and Pevec, Andrej and Stepanović, Stepan and Spasojević, Vojislav and Milenković, Milica R. and Turel, Iztok and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Anđelković, Katarina",
year = "2015",
abstract = "Octahedral and square-planar isothiocyanato complexes of Ni(II) with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard's T reagent were synthesized and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. Results of magnetic measurements for octahedral Ni(II) complex were also reported. In all the complexes the ligand is coordinated as tridentate via the phosphorus, the imine nitrogen and the carbonyl oxygen atoms while the remaining coordination positions are occupied with thiocyanato anions. Coordination of deprotonated phosphine ligand results in formation of square-planar complexes, while the octahedral complex was formed with protonated ligand. Reaction energetics with both forms of ligand were studied by the means of DFT and results were in complete agreement with experimental observations. Furthermore, ligand field splitting analysis gave the deeper insight in the relationship of the isolated complex coordination environment and protonation of the ligand.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde",
volume = "89",
pages = "271-279",
doi = "10.1016/j.poly.2015.01.024"
}

Čobeljić, B., Pevec, A., Stepanović, S., Spasojević, V., Milenković, M. R., Turel, I., Swart, M., Gruden-Pavlović, M., Adaila, K.,& Anđelković, K.. (2015). Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 89, 271-279.
https://doi.org/10.1016/j.poly.2015.01.024

Čobeljić B, Pevec A, Stepanović S, Spasojević V, Milenković MR, Turel I, Swart M, Gruden-Pavlović M, Adaila K, Anđelković K. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde. in Polyhedron. 2015;89:271-279.
doi:10.1016/j.poly.2015.01.024 .

Čobeljić, Božidar, Pevec, Andrej, Stepanović, Stepan, Spasojević, Vojislav, Milenković, Milica R., Turel, Iztok, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Anđelković, Katarina, "Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde" in Polyhedron, 89 (2015):271-279,
https://doi.org/10.1016/j.poly.2015.01.024 . .

TY  - JOUR
AU  - Gruden, Maja
AU  - Stepanović, Stepan
AU  - Swart, Marcel
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1797
AB  - The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Spin state relaxation of iron complexes: The case for OPBE and S12g
VL  - 80
IS  - 11
SP  - 1399
DO  - 10.2298/JSC150611068G
ER  - 

@article{
author = "Gruden, Maja and Stepanović, Stepan and Swart, Marcel",
year = "2015",
abstract = "The structures of nine iron complexes that show a diversity of experimentally observed spin ground states were optimized and analyzed using the Density Functional Theory (DFT). An extensive validation study of the new S12g functional was performed, with a discussion concerning the influence of the environment, geometry and its overall performance based on a comparison with the well-proven OPBE functional. The OPBE and S12g functionals gave the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well, it could be considered a reliable tool for studying the energetics of the spin state in complicated transition metal systems.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Spin state relaxation of iron complexes: The case for OPBE and S12g",
volume = "80",
number = "11",
pages = "1399",
doi = "10.2298/JSC150611068G"
}

Gruden, M., Stepanović, S.,& Swart, M.. (2015). Spin state relaxation of iron complexes: The case for OPBE and S12g. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(11), 1399.
https://doi.org/10.2298/JSC150611068G

Gruden M, Stepanović S, Swart M. Spin state relaxation of iron complexes: The case for OPBE and S12g. in Journal of the Serbian Chemical Society. 2015;80(11):1399.
doi:10.2298/JSC150611068G .

Gruden, Maja, Stepanović, Stepan, Swart, Marcel, "Spin state relaxation of iron complexes: The case for OPBE and S12g" in Journal of the Serbian Chemical Society, 80, no. 11 (2015):1399,
https://doi.org/10.2298/JSC150611068G . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Stepanović, Stepan
AU  - Perić, Marko
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1558
AB  - Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals
VL  - 16
IS  - 28
SP  - 14514
EP  - 14522
DO  - 10.1039/c3cp55488k
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Stepanović, Stepan and Perić, Marko and Güell, Mireia and Swart, Marcel",
year = "2014",
abstract = "Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (Mn-II, Fe-II, Co-II; Cr-III, Mn-III, Fe-III, Co-III; Mn-IV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals",
volume = "16",
number = "28",
pages = "14514-14522",
doi = "10.1039/c3cp55488k"
}

Gruden-Pavlović, M., Stepanović, S., Perić, M., Güell, M.,& Swart, M.. (2014). A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 16(28), 14514-14522.
https://doi.org/10.1039/c3cp55488k

Gruden-Pavlović M, Stepanović S, Perić M, Güell M, Swart M. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals. in Physical Chemistry Chemical Physics. 2014;16(28):14514-14522.
doi:10.1039/c3cp55488k .

Gruden-Pavlović, Maja, Stepanović, Stepan, Perić, Marko, Güell, Mireia, Swart, Marcel, "A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals" in Physical Chemistry Chemical Physics, 16, no. 28 (2014):14514-14522,
https://doi.org/10.1039/c3cp55488k . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Anđelković, Katarina
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1234
AB  - We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.
PB  - American Chemical Society (ACS)
T2  - Inorganic Chemistry
T1  - Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
VL  - 52
IS  - 23
SP  - 13415
EP  - 13423
DO  - 10.1021/ic401752n
ER  - 

@article{
author = "Stepanović, Stepan and Anđelković, Ljubica and Zlatar, Matija and Anđelković, Katarina and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2013",
abstract = "We report here a systematic computational study on the effect of the spin state and ligand charge on coordination preferences for a number of 3d-block metal complexes with the 2,6-diacetylpyridinebis(semioxamazide) ligand and its mono- and dianionic analogues. Our calculations show excellent agreement for the geometries compared with the available X-ray structures and clarify some intriguing experimental observations. The absence of a nickel complex in seven-coordination is confirmed here, which is easily explained by inspection of the molecular orbitals that involve the central metal ion. Moreover, we find here that changes in the spin state lead to completely different coordination modes, in contrast to the usual situation that different spin states mainly result in changes in the metal ligand bond lengths. Both effects result from different occupations of a combination of pi- and sigma-antibonding and nonbonding orbitals.",
publisher = "American Chemical Society (ACS)",
journal = "Inorganic Chemistry",
title = "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study",
volume = "52",
number = "23",
pages = "13415-13423",
doi = "10.1021/ic401752n"
}

Stepanović, S., Anđelković, L., Zlatar, M., Anđelković, K., Gruden-Pavlović, M.,& Swart, M.. (2013). Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry
American Chemical Society (ACS)., 52(23), 13415-13423.
https://doi.org/10.1021/ic401752n

Stepanović S, Anđelković L, Zlatar M, Anđelković K, Gruden-Pavlović M, Swart M. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study. in Inorganic Chemistry. 2013;52(23):13415-13423.
doi:10.1021/ic401752n .

Stepanović, Stepan, Anđelković, Ljubica, Zlatar, Matija, Anđelković, Katarina, Gruden-Pavlović, Maja, Swart, Marcel, "Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study" in Inorganic Chemistry, 52, no. 23 (2013):13415-13423,
https://doi.org/10.1021/ic401752n . .