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  - 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  - 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  - CONF
AU  - Anđelković, Ljubica
AU  - Zlatar, Matija
AU  - Swart, Marcel
AU  - Gruden, Maja
PY  - 2016
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5926
AB  - Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground 
electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion.
PB  - COST Action CM1305
PB  - Krakow, Poland : Faculty of Chemistry, Jagiellonian University
C3  - Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland
T1  - Computational study of the spin-state energetics in manganese phthalocyanine
SP  - 34
EP  - 34
UR  - https://hdl.handle.net/21.15107/rcub_cer_5926
ER  - 

@conference{
author = "Anđelković, Ljubica and Zlatar, Matija and Swart, Marcel and Gruden, Maja",
year = "2016",
abstract = "Since 3d transition metal ion complexes in different spin states usually display quite different structural, spectral and magnetic properties, and also reactivity, it is important to correctly determine the spin ground state of the system. Mn(II) in MnPc has five d-electrons that can be distributed in a square-planar environment in three different ways: with a maximum number of unpaired electrons – the high spin state, with maximally paired electrons – the low spin state, or intermediate spin. The intermediate spin is the ground state, however, different ground 
electronic states within this spin multiplicity are still a subject of debate in the literature. In order to clarify these issues we performed Density Functional Theory (DFT) calculations with various Density Functional Approximations (DFAs) reliable for the spin state energetics. Moreover, lowest-lying states, 4Eg, is the subject to the Jahn-Teller (JT) distortion.",
publisher = "COST Action CM1305, Krakow, Poland : Faculty of Chemistry, Jagiellonian University",
journal = "Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland",
title = "Computational study of the spin-state energetics in manganese phthalocyanine",
pages = "34-34",
url = "https://hdl.handle.net/21.15107/rcub_cer_5926"
}

Anđelković, L., Zlatar, M., Swart, M.,& Gruden, M.. (2016). Computational study of the spin-state energetics in manganese phthalocyanine. in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland
COST Action CM1305., 34-34.
https://hdl.handle.net/21.15107/rcub_cer_5926

Anđelković L, Zlatar M, Swart M, Gruden M. Computational study of the spin-state energetics in manganese phthalocyanine. in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland. 2016;:34-34.
https://hdl.handle.net/21.15107/rcub_cer_5926 .

Anđelković, Ljubica, Zlatar, Matija, Swart, Marcel, Gruden, Maja, "Computational study of the spin-state energetics in manganese phthalocyanine" in Book of Abstracts - ECOSTBio: Fifth Scientific Workshop,  September 8-9, 2016, Krakow, Poland (2016):34-34,
https://hdl.handle.net/21.15107/rcub_cer_5926 .

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  - CHAP
AU  - Daul, Claude
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Swart, Marcel
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2672
AB  - Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.
PB  - John Wiley & Sons, Ltd
T2  - Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
T1  - Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States
SP  - 7
EP  - 34
DO  - 10.1002/9781118898277.ch2
ER  - 

@inbook{
author = "Daul, Claude and Zlatar, Matija and Gruden-Pavlović, Maja and Swart, Marcel",
year = "2015",
abstract = "Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional form of the exchange functional. This chapter briefly reviews some of the recent validation studies with the OPBE, SSB-D and S12g functionals, the favorite functionals, on some difficult cases, although the reader must be aware that different research groups would recommend the use of different density functionals for studying spin-state splittings. It shows some typical examples of ligand field (LF)-DFT, with emphasis on the accuracy of spin-forbidden transition, and usefulness of functionals designed for spin states, that is, OPBE, SSB-D and S12g on LF-DFT results. © 2016 John Wiley & Sons, Ltd. All rights reserved.",
publisher = "John Wiley & Sons, Ltd",
journal = "Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity",
booktitle = "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States",
pages = "7-34",
doi = "10.1002/9781118898277.ch2"
}

Daul, C., Zlatar, M., Gruden-Pavlović, M.,& Swart, M.. (2015). Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity
John Wiley & Sons, Ltd., 7-34.
https://doi.org/10.1002/9781118898277.ch2

Daul C, Zlatar M, Gruden-Pavlović M, Swart M. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States. in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity. 2015;:7-34.
doi:10.1002/9781118898277.ch2 .

Daul, Claude, Zlatar, Matija, Gruden-Pavlović, Maja, Swart, Marcel, "Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States" in Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity (2015):7-34,
https://doi.org/10.1002/9781118898277.ch2 . .

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  - Milenković, Milica R.
AU  - Pevec, Andrej
AU  - Turel, Iztok
AU  - Vujčić, Miroslava
AU  - Milenković, Marina
AU  - Jovanovic, Katarina
AU  - Gligorijević, Nevenka
AU  - Radulovic, Sinisa
AU  - Swart, Marcel
AU  - Gruden-Pavlović, Maja
AU  - Adaila, Kawther
AU  - Čobeljić, Božidar
AU  - Anđelković, Katarina
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1464
AB  - Three square-planar complexes of Ni(II) with condensation derivative of 2-(diphenylphosphino)benzaldehyde and 4-phenylsemicarbazide and monodentate pseudohalides have been synthesized and characterized on the basis of the results of X-ray. NMR and IR spectroscopy and elemental analysis. Investigated complexes exhibited moderate antibacterial and cytotoxic activity. The most pronounced cytotoxic activity (in the range of cisplatin) to HeLa cell line was observed for ligand and all the complexes. Azido complex and ligand induced concentration dependent cell cycle arrest in the S phase, as well as decrease of percentage of cells in G1 phase, without significant increase of apoptotic fraction of cells. The interaction of the azido complex and ligand with CT-DNA results in changes in UV-Vis spectra typical for non-covalent bonding. The observed intrinsic binding constant of azido complex CT-DNA and ligand-CT-DNA were 3.22 x 10(5) M-1 and 2.79 x 10(5) M-1. The results of DNA cleavage experiments showed that azido complex nicked supercoiled plasmid DNA.
PB  - Elsevier France-Editions Scientifiques Medicales Elsevier, Paris
T2  - European Journal of Medicinal Chemistry
T1  - Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II
VL  - 87
SP  - 284
EP  - 297
DO  - 10.1016/j.ejmech.2014.06.079
ER  - 

@article{
author = "Milenković, Milica R. and Pevec, Andrej and Turel, Iztok and Vujčić, Miroslava and Milenković, Marina and Jovanovic, Katarina and Gligorijević, Nevenka and Radulovic, Sinisa and Swart, Marcel and Gruden-Pavlović, Maja and Adaila, Kawther and Čobeljić, Božidar and Anđelković, Katarina",
year = "2014",
abstract = "Three square-planar complexes of Ni(II) with condensation derivative of 2-(diphenylphosphino)benzaldehyde and 4-phenylsemicarbazide and monodentate pseudohalides have been synthesized and characterized on the basis of the results of X-ray. NMR and IR spectroscopy and elemental analysis. Investigated complexes exhibited moderate antibacterial and cytotoxic activity. The most pronounced cytotoxic activity (in the range of cisplatin) to HeLa cell line was observed for ligand and all the complexes. Azido complex and ligand induced concentration dependent cell cycle arrest in the S phase, as well as decrease of percentage of cells in G1 phase, without significant increase of apoptotic fraction of cells. The interaction of the azido complex and ligand with CT-DNA results in changes in UV-Vis spectra typical for non-covalent bonding. The observed intrinsic binding constant of azido complex CT-DNA and ligand-CT-DNA were 3.22 x 10(5) M-1 and 2.79 x 10(5) M-1. The results of DNA cleavage experiments showed that azido complex nicked supercoiled plasmid DNA.",
publisher = "Elsevier France-Editions Scientifiques Medicales Elsevier, Paris",
journal = "European Journal of Medicinal Chemistry",
title = "Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II",
volume = "87",
pages = "284-297",
doi = "10.1016/j.ejmech.2014.06.079"
}

Milenković, M. R., Pevec, A., Turel, I., Vujčić, M., Milenković, M., Jovanovic, K., Gligorijević, N., Radulovic, S., Swart, M., Gruden-Pavlović, M., Adaila, K., Čobeljić, B.,& Anđelković, K.. (2014). Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II. in European Journal of Medicinal Chemistry
Elsevier France-Editions Scientifiques Medicales Elsevier, Paris., 87, 284-297.
https://doi.org/10.1016/j.ejmech.2014.06.079

Milenković MR, Pevec A, Turel I, Vujčić M, Milenković M, Jovanovic K, Gligorijević N, Radulovic S, Swart M, Gruden-Pavlović M, Adaila K, Čobeljić B, Anđelković K. Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II. in European Journal of Medicinal Chemistry. 2014;87:284-297.
doi:10.1016/j.ejmech.2014.06.079 .

Milenković, Milica R., Pevec, Andrej, Turel, Iztok, Vujčić, Miroslava, Milenković, Marina, Jovanovic, Katarina, Gligorijević, Nevenka, Radulovic, Sinisa, Swart, Marcel, Gruden-Pavlović, Maja, Adaila, Kawther, Čobeljić, Božidar, Anđelković, Katarina, "Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II" in European Journal of Medicinal Chemistry, 87 (2014):284-297,
https://doi.org/10.1016/j.ejmech.2014.06.079 . .

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 . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1359
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Güell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}

Zlatar, M., Gruden-Pavlović, M., Güell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j

Zlatar M, Gruden-Pavlović M, Güell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .

Zlatar, Matija, Gruden-Pavlović, Maja, Güell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .

TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Güell, Mireia
AU  - Swart, Marcel
PY  - 2013
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2636
AB  - We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations
VL  - 15
IS  - 18
SP  - 6631
EP  - 6639
DO  - 10.1039/c2cp43735j
ER  - 

@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Güell, Mireia and Swart, Marcel",
year = "2013",
abstract = "We report here computed spin-state energies and UV-Vis spectra for several transition metal complexes with a triazacyclononane ligand. Our results show that the spin ground-state is correctly obtained with either OPBE or SSB-D, except for the high-spin ground-state of the Co(II) complex that was properly described only by SSB-D. The UV-Vis spectra from TD-DFT reproduce in general rather well the experimental spectra, but in cases of the Cr(III) and Co(II) complexes it clearly failed. Better results for the UV-Vis spectra have been obtained by using Ligand Field DFT.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations",
volume = "15",
number = "18",
pages = "6631-6639",
doi = "10.1039/c2cp43735j"
}

Zlatar, M., Gruden-Pavlović, M., Güell, M.,& Swart, M.. (2013). Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 15(18), 6631-6639.
https://doi.org/10.1039/c2cp43735j

Zlatar M, Gruden-Pavlović M, Güell M, Swart M. Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations. in Physical Chemistry Chemical Physics. 2013;15(18):6631-6639.
doi:10.1039/c2cp43735j .

Zlatar, Matija, Gruden-Pavlović, Maja, Güell, Mireia, Swart, Marcel, "Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations" in Physical Chemistry Chemical Physics, 15, no. 18 (2013):6631-6639,
https://doi.org/10.1039/c2cp43735j . .