TY  - CHAP
AU  - Grubišić, Sonja
AU  - Niketić, Svetozar R.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4394
AB  - The concept of potential energy surface (PES) for the motion of nuclei has been of central importance in molecular modeling ever since its development in the early 1960s and has been ubiquitous in theoretical, physical, and other branches of chemistry as well. In this article, after a summary of the basic properties of PESs, the different approaches to searching local and global minima are presented and commented with respect to the problem of protein folding. Next, the principles of empirical force field paradigm in actualizing PESs of polyatomic molecules in mathematical analytic form and different methods for PES construction and parameter fitting techniques are given as a prelude to the review of current approaches for simultaneous development of accurate energy hypersurfaces and force fields to execute molecular dynamics (MD) simulations of chemical systems. Finally, a summary of procedures to explore global minima of molecules using MD and Monte Carlo techniques, as well as of the methods to search for transition states and reaction paths on a PES, is given. Keywords Force field; Global minimum; Global optimization; Hessian matrix; Intrinsic reaction coordinate; Molecular dynamics; Monte Carlo; Normal mode analysis; Potential energy surface; Simulated annealing; Transition state; Unconstrained minimization methods.
PB  - Elsevier
T2  - Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
T1  - Potential Energy Surface Evaluation and Fitting
DO  - 10.1016/B978-0-12-409547-2.10846-7
ER  - 

@inbook{
author = "Grubišić, Sonja and Niketić, Svetozar R.",
year = "2015",
abstract = "The concept of potential energy surface (PES) for the motion of nuclei has been of central importance in molecular modeling ever since its development in the early 1960s and has been ubiquitous in theoretical, physical, and other branches of chemistry as well. In this article, after a summary of the basic properties of PESs, the different approaches to searching local and global minima are presented and commented with respect to the problem of protein folding. Next, the principles of empirical force field paradigm in actualizing PESs of polyatomic molecules in mathematical analytic form and different methods for PES construction and parameter fitting techniques are given as a prelude to the review of current approaches for simultaneous development of accurate energy hypersurfaces and force fields to execute molecular dynamics (MD) simulations of chemical systems. Finally, a summary of procedures to explore global minima of molecules using MD and Monte Carlo techniques, as well as of the methods to search for transition states and reaction paths on a PES, is given. Keywords Force field; Global minimum; Global optimization; Hessian matrix; Intrinsic reaction coordinate; Molecular dynamics; Monte Carlo; Normal mode analysis; Potential energy surface; Simulated annealing; Transition state; Unconstrained minimization methods.",
publisher = "Elsevier",
journal = "Reference Module in Chemistry, Molecular Sciences and Chemical Engineering",
booktitle = "Potential Energy Surface Evaluation and Fitting",
doi = "10.1016/B978-0-12-409547-2.10846-7"
}

Grubišić, S.,& Niketić, S. R.. (2015). Potential Energy Surface Evaluation and Fitting. in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
Elsevier..
https://doi.org/10.1016/B978-0-12-409547-2.10846-7

Grubišić S, Niketić SR. Potential Energy Surface Evaluation and Fitting. in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. 2015;.
doi:10.1016/B978-0-12-409547-2.10846-7 .

Grubišić, Sonja, Niketić, Svetozar R., "Potential Energy Surface Evaluation and Fitting" in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (2015),
https://doi.org/10.1016/B978-0-12-409547-2.10846-7 . .

TY  - JOUR
AU  - Đorđević, Ivana
AU  - Grubišić, Sonja
AU  - Milčić, Miloš
AU  - Niketić, Svetozar R.
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1749
AB  - An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands
VL  - 80
IS  - 3
SP  - 329
EP  - 342
DO  - 10.2298/JSC030914105D
ER  - 

@article{
author = "Đorđević, Ivana and Grubišić, Sonja and Milčić, Miloš and Niketić, Svetozar R.",
year = "2015",
abstract = "An approach to model the trans-influence using partial atomic charges derived from the molecular electrostatic potential by means of the restrained electrostatic potential (RESP) fitting method is exemplified on a series of halogenido-ammine octahedral chromium(III) complexes. RESP charges incorporated in the present vibrationally optimized consistent force field account for second-order phenomena, improve the modeling and assignment of skeletal vibrations, and reproduce the trends in frequency shifts along the F, Cl, Br, I series. In addition, a supplementary statistical analysis is given for the Cr-halogen bonds in the crystal structures from the CSD.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands",
volume = "80",
number = "3",
pages = "329-342",
doi = "10.2298/JSC030914105D"
}

Đorđević, I., Grubišić, S., Milčić, M.,& Niketić, S. R.. (2015). Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(3), 329-342.
https://doi.org/10.2298/JSC030914105D

Đorđević I, Grubišić S, Milčić M, Niketić SR. Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands. in Journal of the Serbian Chemical Society. 2015;80(3):329-342.
doi:10.2298/JSC030914105D .

Đorđević, Ivana, Grubišić, Sonja, Milčić, Miloš, Niketić, Svetozar R., "Derivation of a new set of force field parameters for ammine complexes of chromium(III) containing halogenido ligands: modeling of the trans-influence of halogenido ligands" in Journal of the Serbian Chemical Society, 80, no. 3 (2015):329-342,
https://doi.org/10.2298/JSC030914105D . .

TY  - JOUR
AU  - Đorđević, Ivana
AU  - Niketić, Svetozar R.
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1062
AB  - Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach.
PB  - Elsevier
T2  - Computational and Theoretical Chemistry
T1  - Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential
VL  - 1001
SP  - 20
EP  - 25
DO  - 10.1016/j.comptc.2012.10.013
ER  - 

@article{
author = "Đorđević, Ivana and Niketić, Svetozar R.",
year = "2012",
abstract = "Using the RESP procedure partial atomic charges for six isomers of a series of octahedral complexes [Cr(NH3)(6-x)(Cl)(x)]((3-x)+) (x = 0, 1, 2, 3) were least-square fitted to the molecular electrostatic potential (MEP) derived from quantum mechanical (QM) calculations with different HF basis sets. The resulting charges are self-consistent, they match MEPs, QM dipole and quadrupole moments, and they reflect fine electronic effects in the coordination sphere (viz. trans and cis influence) offering a possibility to explicitly incorporate some of these electronic features in a molecular mechanics (MM) treatment. RESP derived partial atomic charges (together with other nonobservable quantities, such as atomic dipole moments, and atomic polarizabilities) could thus be parametrized on the basis of a multibody model, which is a prerequisite for any nonadditive MM approach.",
publisher = "Elsevier",
journal = "Computational and Theoretical Chemistry",
title = "Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential",
volume = "1001",
pages = "20-25",
doi = "10.1016/j.comptc.2012.10.013"
}

Đorđević, I.,& Niketić, S. R.. (2012). Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential. in Computational and Theoretical Chemistry
Elsevier., 1001, 20-25.
https://doi.org/10.1016/j.comptc.2012.10.013

Đorđević I, Niketić SR. Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential. in Computational and Theoretical Chemistry. 2012;1001:20-25.
doi:10.1016/j.comptc.2012.10.013 .

Đorđević, Ivana, Niketić, Svetozar R., "Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential" in Computational and Theoretical Chemistry, 1001 (2012):20-25,
https://doi.org/10.1016/j.comptc.2012.10.013 . .

TY  - JOUR
AU  - Choi, Jong-Ha
AU  - Niketić, Svetozar R.
AU  - Đorđević, Ivana
AU  - Clegg, William
AU  - Harrington, Ross W.
PY  - 2012
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/961
AB  - The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha  LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)
VL  - 18
IS  - 5
SP  - 2135
EP  - 2146
DO  - 10.1007/s00894-011-1185-2
ER  - 

@article{
author = "Choi, Jong-Ha and Niketić, Svetozar R. and Đorđević, Ivana and Clegg, William and Harrington, Ross W.",
year = "2012",
abstract = "The crystal structure of [Cr(edda)(acac)] (edda = ethylediamine-N,N'-diacetate; acac = acetylacetonato) has been determined by a single crystal X-ray diffraction study at 150 K. The chromium ion is in a distorted octahedral environment coordinated by two N and two O atoms of chelating edda and two O atoms of acac, resulting in s-cis configuration. The complex crystallizes in the space group P2(1)/c of the monoclinic system in a cell of dimensions a = 10.2588(9), b = 15.801(3), c = 8.7015(11) , beta =101.201(9)A degrees and Z = 4. The mean Cr-N(edda), Cr-O(edda) and Cr-O(acac) bond distances are 2.0829(14), 1.9678(11) and 1.9477(11) while the angles O-Cr-O of edda and O-Cr-O of acac are 171.47(5) and 92.72(5)A degrees, respectively. The crystal structure is stabilized by N-Ha  LT -O hydrogen bonds linking [Cr(edda)(acac)] molecules in distinct linear strands. The visible electronic and IR spectroscopic properties are also discussed. An improved, physically more realistic force field, Vibrationally Optimized Force Field (VOFF), capable of reproducing structural and vibrational properties of [Cr(edda)(acac)] was developed and its transferability demonstrated on selected chromium(III) complexes with similar ligands.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)",
volume = "18",
number = "5",
pages = "2135-2146",
doi = "10.1007/s00894-011-1185-2"
}

Choi, J., Niketić, S. R., Đorđević, I., Clegg, W.,& Harrington, R. W.. (2012). Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III). in Journal of Molecular Modeling
Springer, New York., 18(5), 2135-2146.
https://doi.org/10.1007/s00894-011-1185-2

Choi J, Niketić SR, Đorđević I, Clegg W, Harrington RW. Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III). in Journal of Molecular Modeling. 2012;18(5):2135-2146.
doi:10.1007/s00894-011-1185-2 .

Choi, Jong-Ha, Niketić, Svetozar R., Đorđević, Ivana, Clegg, William, Harrington, Ross W., "Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N '-diacetato)-chromium(III)" in Journal of Molecular Modeling, 18, no. 5 (2012):2135-2146,
https://doi.org/10.1007/s00894-011-1185-2 . .

TY  - JOUR
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2011
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/918
AB  - Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand
VL  - 142
IS  - 6
SP  - 585
EP  - 592
DO  - 10.1007/s00706-011-0502-x
ER  - 

@article{
author = "Perić, Marko and Niketić, Svetozar R. and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2011",
abstract = "Magnetic properties of the complexes [Mn(3-Clpcyd)(H(2)O)-(phen)(2)](+), [{Mn(3-Fpcyd)(MeOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Fpcyd)(EtOH)(phen)}(2)(mu-3-Fpcyd)(2)], [{Mn(3-Clpcyd)(MeOH)(phen)}(2)(mu-3-Clpcyd)(2)], and [{Mn(4-Clpcyd)(EtOH)(phen)}(2)(mu-4-Clpcyd)(2)] (where Xpcyd = halogeno-phenylcyanamido; phen = 1,10-phenanthroline) have been explored by means of density functional theory (DFT). Exchange coupling constants were calculated from the energy differences between the high-spin and broken-symmetry states. Very good agreement between theoretical and experimental data was achieved. The g-tensor calculations were performed employing the coupled perturbed Kohn-Sham equations. Molecular mechanics calculations have been performed to elucidate structural features in the five complexes. Finally, the reliability of the molecular mechanics results was confirmed by comparing the magnetic couplings calculated on optimized structures with experimental data.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand",
volume = "142",
number = "6",
pages = "585-592",
doi = "10.1007/s00706-011-0502-x"
}

Perić, M., Niketić, S. R., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2011). DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie
Springer Wien, Wien., 142(6), 585-592.
https://doi.org/10.1007/s00706-011-0502-x

Perić M, Niketić SR, Zlatar M, Gruden-Pavlović M, Grubišić S. DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand. in Monatshefte Fur Chemie. 2011;142(6):585-592.
doi:10.1007/s00706-011-0502-x .

Perić, Marko, Niketić, Svetozar R., Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "DFT and MM description of the structure and magnetic properties of manganese complexes with X-phenylcyanamido bridging ligand" in Monatshefte Fur Chemie, 142, no. 6 (2011):585-592,
https://doi.org/10.1007/s00706-011-0502-x . .

TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Grubišić, Sonja
AU  - Đorđević, Ivana
AU  - Zlatar, Matija
AU  - Niketić, Svetozar R.
AU  - Gruden-Pavlović, Maja
PY  - 2010
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/690
AB  - Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorbed on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by the MM calculations. The conformers were also stereo-chemically characterized and compared with available experimental data and with conformers obtained in a previous MM study.
AB  - Konzistentno polje sila (CFF) za molekulsko modeliranje metaloporfirina, koje uključuje novouvedenu out-of-plane funkciju, parametrizovano je na osnovu kristalnih struktura Ni(II)-porfirina, nikal(II)-mono-tercbutilporfirina, nikal(II)-di-tercbutilporfirina, nikal(II)-tetrafenilporfirina i nikal(II)-oktaetil-tetrafenilporfirina. Ono je upotrebljeno za proučavanje uticaja veličine centralnog metalnog jona, periferne supstitucije kao i uticaja prisutnog supstrata na konformacije porfirinskog jezgra kod okta- i tetrahalogeno-tetrafenilporfirina sa Ni(II) i Tb(III). Jedinstvene ravnotežne strukture, dobijene na osnovu molekulsko-mehaničkih proračuna velikog broja početnih struktura, pokazuju dobro slaganje sa kristalnim strukturama, kao i sa prethodno publikovanim rezultatima, ne samo u metričkim podacima, već i u načinu nabiranja porfirinskog jezgra. Metod normalne-koordinatne strukturne dekompozicije (NSD) omogućava da se na jednoznačan način opiše svaka optimizovana konformacija dobijena molekulsko-mehaničkim proračunima.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Consistent force field for metalloporphyrins
T1  - Konzistentno polje sila za metaloporfirine
VL  - 75
IS  - 12
SP  - 1671
EP  - 1683
DO  - 10.2298/JSC100701095A
ER  - 

@article{
author = "Anđelković, Ljubica and Grubišić, Sonja and Đorđević, Ivana and Zlatar, Matija and Niketić, Svetozar R. and Gruden-Pavlović, Maja",
year = "2010",
abstract = "Molecular mechanics (MM) calculations to analyze the puckering of metalloporphyrins isolated and adsorbed on a graphite layer (0001) as a function of metal ion size and the peripheral substitution are presented. The Consistent Force Field (CFF) program was used with new parameters for metalloporphyrins, which included an out-of-plane bending function. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by the MM calculations. The conformers were also stereo-chemically characterized and compared with available experimental data and with conformers obtained in a previous MM study., Konzistentno polje sila (CFF) za molekulsko modeliranje metaloporfirina, koje uključuje novouvedenu out-of-plane funkciju, parametrizovano je na osnovu kristalnih struktura Ni(II)-porfirina, nikal(II)-mono-tercbutilporfirina, nikal(II)-di-tercbutilporfirina, nikal(II)-tetrafenilporfirina i nikal(II)-oktaetil-tetrafenilporfirina. Ono je upotrebljeno za proučavanje uticaja veličine centralnog metalnog jona, periferne supstitucije kao i uticaja prisutnog supstrata na konformacije porfirinskog jezgra kod okta- i tetrahalogeno-tetrafenilporfirina sa Ni(II) i Tb(III). Jedinstvene ravnotežne strukture, dobijene na osnovu molekulsko-mehaničkih proračuna velikog broja početnih struktura, pokazuju dobro slaganje sa kristalnim strukturama, kao i sa prethodno publikovanim rezultatima, ne samo u metričkim podacima, već i u načinu nabiranja porfirinskog jezgra. Metod normalne-koordinatne strukturne dekompozicije (NSD) omogućava da se na jednoznačan način opiše svaka optimizovana konformacija dobijena molekulsko-mehaničkim proračunima.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Consistent force field for metalloporphyrins, Konzistentno polje sila za metaloporfirine",
volume = "75",
number = "12",
pages = "1671-1683",
doi = "10.2298/JSC100701095A"
}

Anđelković, L., Grubišić, S., Đorđević, I., Zlatar, M., Niketić, S. R.,& Gruden-Pavlović, M.. (2010). Consistent force field for metalloporphyrins. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 75(12), 1671-1683.
https://doi.org/10.2298/JSC100701095A

Anđelković L, Grubišić S, Đorđević I, Zlatar M, Niketić SR, Gruden-Pavlović M. Consistent force field for metalloporphyrins. in Journal of the Serbian Chemical Society. 2010;75(12):1671-1683.
doi:10.2298/JSC100701095A .

Anđelković, Ljubica, Grubišić, Sonja, Đorđević, Ivana, Zlatar, Matija, Niketić, Svetozar R., Gruden-Pavlović, Maja, "Consistent force field for metalloporphyrins" in Journal of the Serbian Chemical Society, 75, no. 12 (2010):1671-1683,
https://doi.org/10.2298/JSC100701095A . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Radanović, Dušanka
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
PY  - 2009
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/487
AB  - The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-).
PB  - Elsevier
T2  - Journal of Molecular Structure
T1  - Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
VL  - 919
IS  - 1-3
SP  - 54
EP  - 58
DO  - 10.1016/j.molstruc.2008.08.010
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Radanović, Dušanka and Perić, Marko and Niketić, Svetozar R.",
year = "2009",
abstract = "The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N'-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr-2(edda)(2)(mu-pzdc)](-) system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr-2(edda)(2)(mu-pzdc)](-).",
publisher = "Elsevier",
journal = "Journal of Molecular Structure",
title = "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties",
volume = "919",
number = "1-3",
pages = "54-58",
doi = "10.1016/j.molstruc.2008.08.010"
}

Grubišić, S., Gruden-Pavlović, M., Radanović, D., Perić, M.,& Niketić, S. R.. (2009). Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure
Elsevier., 919(1-3), 54-58.
https://doi.org/10.1016/j.molstruc.2008.08.010

Grubišić S, Gruden-Pavlović M, Radanović D, Perić M, Niketić SR. Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties. in Journal of Molecular Structure. 2009;919(1-3):54-58.
doi:10.1016/j.molstruc.2008.08.010 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Radanović, Dušanka, Perić, Marko, Niketić, Svetozar R., "Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N '-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties" in Journal of Molecular Structure, 919, no. 1-3 (2009):54-58,
https://doi.org/10.1016/j.molstruc.2008.08.010 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Gruden-Pavlović, Maja
AU  - Niketić, Svetozar R.
AU  - Sakagami-Yoshida, Narumi
AU  - Kaizaki, Sumio
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3268
AB  - The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, Z=4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)(3-), forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the trans position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H2O)], performed with the Consistent Force Field (CFF) program and recently developed edta force Field, revealed that the global minimum is indeed the trans(H2O,O-5) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed.
PB  - Taylor & Francis Ltd, Abingdon
T2  - Journal of Coordination Chemistry
T1  - Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O
VL  - 60
IS  - 7-9
SP  - 851
EP  - 863
DO  - 10.1080/00958970600937672
ER  - 

@article{
author = "Grubišić, Sonja and Gruden-Pavlović, Maja and Niketić, Svetozar R. and Sakagami-Yoshida, Narumi and Kaizaki, Sumio",
year = "2007",
abstract = "The quinquedentate complex trans(H2O,O-5)-[Cr(1,3-pddap)(H2O)].2H(2)O (where 1,3-pddap is the 1,3-propanediamine-N, N '-diacetate-N-3-propioriate ion) was prepared and its structure established by X-ray diffraction method. It crystallizes in the orthorhombic space group Pna2(1), a=17.290(2), b=10.821(2), c=7.872(1) A, Z=4. The metal atom is surrounded octahedrally with two nitrogen and three oxygen donors of (1,3-pddap)(3-), forming two six-membered and two five-membered metal chelate rings, and with one water molecule occupying the trans position with respect to the oxygen of the axial glycinate ring. Conformational analysis of the five geometrical isomers of [Cr(1,3-pddap)(H2O)], performed with the Consistent Force Field (CFF) program and recently developed edta force Field, revealed that the global minimum is indeed the trans(H2O,O-5) isomer with the geometry in a very good agreement with the crystallographic structure. General patterns for the conformational preferences of edta-type complexes of trivalent first-row transition metals are exposed and discussed.",
publisher = "Taylor & Francis Ltd, Abingdon",
journal = "Journal of Coordination Chemistry",
title = "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O",
volume = "60",
number = "7-9",
pages = "851-863",
doi = "10.1080/00958970600937672"
}

Grubišić, S., Gruden-Pavlović, M., Niketić, S. R., Sakagami-Yoshida, N.,& Kaizaki, S.. (2007). Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry
Taylor & Francis Ltd, Abingdon., 60(7-9), 851-863.
https://doi.org/10.1080/00958970600937672

Grubišić S, Gruden-Pavlović M, Niketić SR, Sakagami-Yoshida N, Kaizaki S. Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O. in Journal of Coordination Chemistry. 2007;60(7-9):851-863.
doi:10.1080/00958970600937672 .

Grubišić, Sonja, Gruden-Pavlović, Maja, Niketić, Svetozar R., Sakagami-Yoshida, Narumi, Kaizaki, Sumio, "Structural analysis of conformational flexibility in (aqua) (propanediamine-N,N'-diacetato-N-propionato)chromium(III) dihydrate. Crystal structure of cis-polar, trans(H2O, O-5)-[Cr(1,3-pddap)(H2O)]center dot 2H(2)O" in Journal of Coordination Chemistry, 60, no. 7-9 (2007):851-863,
https://doi.org/10.1080/00958970600937672 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Radanović, Dušanka
AU  - Rychlewska, Urszula
AU  - Warzajtis, Beata
AU  - Drašković, Nenad S.
AU  - Đuran, Miloš
AU  - Niketić, Svetozar R.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4257
AB  - The trans(O6) isomer of the Ba[Co(1,3-pddadp)] • 8H2O complex (where 1,3-pddadp represents hexadentate 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion) has been prepared and characterized by X-ray crystallography. In the crystal structure the complex cations and anions are bridged by carboxylate oxygen atoms from the in-plane coordinated glycinate rings (G-rings) of [Co(1,3-pddadp)]2- and by the barium-coordinated water molecules, thus forming 1D polymeric chains, separated by infinite water tapes hydrogen bonded to the [Co(1,3-pddadp)]2- carboxylate oxygens from the out-of-plane β-alaninate rings (R-rings). Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6), and trans(O6) of the [Co(1,3-pddadp)]2- complex, with ligand acting as hexadentate, as well as of the corresponding complexes of Ni(II) and Cr(III) has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for cobalt(II) and nickel(II). The energy-minimized structure of the trans(O5O6) isomer represents the global minimum for the [M(1,3-pddadp)]n- (M = Co(II), Ni(II), and Cr(III)) species. The occurrence of the least energetically favored trans(O6) isomer in a crystal and the exceptional conformation of the axially oriented β-alaninate rings can be accounted for by the stabilizing role of the infinite tapes of planar cyclic water pentamers and hexamers which act as a "glue" to reinforce the coordination polymeric chains.
PB  - Elsevier
T2  - Polyhedron
T1  - Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes
VL  - 26
IS  - 13
SP  - 3437
EP  - 3447
DO  - 10.1016/j.poly.2007.03.029
ER  - 

@article{
author = "Grubišić, Sonja and Radanović, Dušanka and Rychlewska, Urszula and Warzajtis, Beata and Drašković, Nenad S. and Đuran, Miloš and Niketić, Svetozar R.",
year = "2007",
abstract = "The trans(O6) isomer of the Ba[Co(1,3-pddadp)] • 8H2O complex (where 1,3-pddadp represents hexadentate 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ion) has been prepared and characterized by X-ray crystallography. In the crystal structure the complex cations and anions are bridged by carboxylate oxygen atoms from the in-plane coordinated glycinate rings (G-rings) of [Co(1,3-pddadp)]2- and by the barium-coordinated water molecules, thus forming 1D polymeric chains, separated by infinite water tapes hydrogen bonded to the [Co(1,3-pddadp)]2- carboxylate oxygens from the out-of-plane β-alaninate rings (R-rings). Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6), and trans(O6) of the [Co(1,3-pddadp)]2- complex, with ligand acting as hexadentate, as well as of the corresponding complexes of Ni(II) and Cr(III) has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for cobalt(II) and nickel(II). The energy-minimized structure of the trans(O5O6) isomer represents the global minimum for the [M(1,3-pddadp)]n- (M = Co(II), Ni(II), and Cr(III)) species. The occurrence of the least energetically favored trans(O6) isomer in a crystal and the exceptional conformation of the axially oriented β-alaninate rings can be accounted for by the stabilizing role of the infinite tapes of planar cyclic water pentamers and hexamers which act as a "glue" to reinforce the coordination polymeric chains.",
publisher = "Elsevier",
journal = "Polyhedron",
title = "Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes",
volume = "26",
number = "13",
pages = "3437-3447",
doi = "10.1016/j.poly.2007.03.029"
}

Grubišić, S., Radanović, D., Rychlewska, U., Warzajtis, B., Drašković, N. S., Đuran, M.,& Niketić, S. R.. (2007). Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes. in Polyhedron
Elsevier., 26(13), 3437-3447.
https://doi.org/10.1016/j.poly.2007.03.029

Grubišić S, Radanović D, Rychlewska U, Warzajtis B, Drašković NS, Đuran M, Niketić SR. Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes. in Polyhedron. 2007;26(13):3437-3447.
doi:10.1016/j.poly.2007.03.029 .

Grubišić, Sonja, Radanović, Dušanka, Rychlewska, Urszula, Warzajtis, Beata, Drašković, Nenad S., Đuran, Miloš, Niketić, Svetozar R., "Conformational study of Co(II), Ni(II), and Cr(III) complexes of the edta-type: Crystal structure of 1D polymeric trans(O6)-Ba[Co(1,3-pddadp)] · 8H2O complex stabilized by infinite water tapes" in Polyhedron, 26, no. 13 (2007):3437-3447,
https://doi.org/10.1016/j.poly.2007.03.029 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
AU  - Zlatar, Matija
AU  - Niketić, Svetozar R.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/293
AB  - The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 distinct conformers of nickel(II) octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II) octaethylporphyrin structures.
PB  - MDPI
T2  - International Journal of Molecular Sciences
T1  - Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)
VL  - 8
IS  - 8
SP  - 810
EP  - 829
DO  - 10.3390/i8080810
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Grubišić, Sonja and Zlatar, Matija and Niketić, Svetozar R.",
year = "2007",
abstract = "The effects of adsorption on the graphite(0001) surface on the nonplanar distortions of nickel(II) octaethylporphyrin were studied by molecular mechanics (MM) approach. Using the Consistent Force Field (CFF) program with previously developed parameters for metalloporphyrins and supplemented to treat intermolecular interactions geometry optimizations were carried out for 43 conformations of 28 distinct conformers of nickel(II) octaethylporphyrin. The stable energy-minimized conformers were stereochemically characterized, analyzed by the Normal-coordinate Structural Decomposition (NSD) method and compared with the available theoretical and experimental data for the isolated nickel(II) octaethylporphyrin structures.",
publisher = "MDPI",
journal = "International Journal of Molecular Sciences",
title = "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)",
volume = "8",
number = "8",
pages = "810-829",
doi = "10.3390/i8080810"
}

Gruden-Pavlović, M., Grubišić, S., Zlatar, M.,& Niketić, S. R.. (2007). Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001). in International Journal of Molecular Sciences
MDPI., 8(8), 810-829.
https://doi.org/10.3390/i8080810

Gruden-Pavlović M, Grubišić S, Zlatar M, Niketić SR. Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001). in International Journal of Molecular Sciences. 2007;8(8):810-829.
doi:10.3390/i8080810 .

Gruden-Pavlović, Maja, Grubišić, Sonja, Zlatar, Matija, Niketić, Svetozar R., "Molecular mechanics study of nickel(II) octaethylporphyrin adsorbed on graphite(0001)" in International Journal of Molecular Sciences, 8, no. 8 (2007):810-829,
https://doi.org/10.3390/i8080810 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Milčić, Miloš
AU  - Radanović, Dušanka
AU  - Niketić, Svetozar R.
PY  - 2006
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2661
AB  - Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and two trans-equatorial of the quinquedentate [Rh(1,3-pddadp)Cl]2- complex was performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for rhodium(III). The force field is of maximally diagonal type. The energy-minimized structure of the cis-polar,trans(Cl,O5) isomer, having the same absolute configuration at the nitrogen atoms and 5-6-6 ring system in the G plane, represents the global minimum for the quinquedentate [Rh(1,3-pddadp)Cl]2- species. In the case of sexidentate [Rh(1,3-pddadp)]- complex the lowest energy conformer corresponds to the trans(O5O6) configuration. CFF calculations reproduced very well all crystallographically characterized structures: trans(O5)-[Rh(1,3-pddadp)]-, trans(O5O6)-[Rh(1,3-pddadp)]- and cis-polar,trans(Cl,O5)-[Rh(1,3-pddadp)Cl]2-. Comparison of the present molecular mechanics results with those for the analogous complexes revealed some general patterns for the conformational preferences of edta-type complexes. © 2006 Elsevier B.V. All rights reserved.
T2  - Journal of Molecular Structure
T1  - Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand
VL  - 794
IS  - 1-3
SP  - 125
EP  - 132
DO  - 10.1016/j.molstruc.2006.01.044
ER  - 

@article{
author = "Grubišić, Sonja and Milčić, Miloš and Radanović, Dušanka and Niketić, Svetozar R.",
year = "2006",
abstract = "Conformational analysis of the three possible geometrical isomers: trans(O5), trans(O5O6) and trans(O6) of the sexidentate [Rh(1,3-pddadp)]- complex, and of the 10 possible isomers: four cis-equatorial, four cis-polar and two trans-equatorial of the quinquedentate [Rh(1,3-pddadp)Cl]2- complex was performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes of chromium(III) and supplemented with new parameters for rhodium(III). The force field is of maximally diagonal type. The energy-minimized structure of the cis-polar,trans(Cl,O5) isomer, having the same absolute configuration at the nitrogen atoms and 5-6-6 ring system in the G plane, represents the global minimum for the quinquedentate [Rh(1,3-pddadp)Cl]2- species. In the case of sexidentate [Rh(1,3-pddadp)]- complex the lowest energy conformer corresponds to the trans(O5O6) configuration. CFF calculations reproduced very well all crystallographically characterized structures: trans(O5)-[Rh(1,3-pddadp)]-, trans(O5O6)-[Rh(1,3-pddadp)]- and cis-polar,trans(Cl,O5)-[Rh(1,3-pddadp)Cl]2-. Comparison of the present molecular mechanics results with those for the analogous complexes revealed some general patterns for the conformational preferences of edta-type complexes. © 2006 Elsevier B.V. All rights reserved.",
journal = "Journal of Molecular Structure",
title = "Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand",
volume = "794",
number = "1-3",
pages = "125-132",
doi = "10.1016/j.molstruc.2006.01.044"
}

Grubišić, S., Milčić, M., Radanović, D.,& Niketić, S. R.. (2006). Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand. in Journal of Molecular Structure, 794(1-3), 125-132.
https://doi.org/10.1016/j.molstruc.2006.01.044

Grubišić S, Milčić M, Radanović D, Niketić SR. Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand. in Journal of Molecular Structure. 2006;794(1-3):125-132.
doi:10.1016/j.molstruc.2006.01.044 .

Grubišić, Sonja, Milčić, Miloš, Radanović, Dušanka, Niketić, Svetozar R., "Conformational analysis of edta-type rhodium(III) complexes with mixed five- and six-membered chelate rings. Structural analysis of conformational flexibility in rhodium(III) complexes containing 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate ligand" in Journal of Molecular Structure, 794, no. 1-3 (2006):125-132,
https://doi.org/10.1016/j.molstruc.2006.01.044 . .

TY  - JOUR
AU  - Grubišić, Sonja
AU  - Niketić, Svetozar R.
AU  - Radanović, Dušanka
AU  - Rychlewska, Urszula
AU  - Warzajtis, B.
PY  - 2005
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/187
AB  - The hexadentate trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O complex (where 1,3-pddadp represents the 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate ion) has been characterized by single-crystal X-ray crystallography. The complex crystallizes in the P2/c space group of the monoclinic crystal system. In the crystal structure of trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O the potassium ions and two solvent water molecules (O1W and O3W) are settled on a twofold axis of symmetry. The octahedral complex units trans(O5O6)-[Co(1,3-pddadp)](-) are bridged by carboxylate oxygen atoms with the potassium ions to build a two-dimensional polymer structure, separated by layers formed by hydrogen bonded water molecules and carboxylate oxygens. The coordination polyhedra around K1 and K2 are found to be distorted square antiprism and twisted bi-capped trigonal prism, respectively. Conformational analysis of the three possible geometrical isomers (trans(O-5), trans(O5O6) and trans(O-6)) of the [Co(1,3-pddadp)]- complex, was performed using the Consistent Force Field (CFF) program, with the parameters developed previously for edta-type complexes and new parameters for Co(III). Molecular mechanics (MM) calculations reproduced very well the crystallographically characterized structures (trans(O5O6)-[Co(1,3-pddadp)](-) and trans(O-6)-[Co(1,3-pddadp)](-)).
PB  - Oxford : Pergamon-Elsevier Science Ltd
T2  - Polyhedron
T1  - Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte
VL  - 24
IS  - 13
SP  - 1701
EP  - 1709
DO  - 10.1016/j.poly.2005.04.035
ER  - 

@article{
author = "Grubišić, Sonja and Niketić, Svetozar R. and Radanović, Dušanka and Rychlewska, Urszula and Warzajtis, B.",
year = "2005",
abstract = "The hexadentate trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O complex (where 1,3-pddadp represents the 1,3-propanediamine-N,N'-diacetate-N,N'-di-3-propionate ion) has been characterized by single-crystal X-ray crystallography. The complex crystallizes in the P2/c space group of the monoclinic crystal system. In the crystal structure of trans(O5O6)-K[Co(1,3-pddadp)] (.) 3H(2)O the potassium ions and two solvent water molecules (O1W and O3W) are settled on a twofold axis of symmetry. The octahedral complex units trans(O5O6)-[Co(1,3-pddadp)](-) are bridged by carboxylate oxygen atoms with the potassium ions to build a two-dimensional polymer structure, separated by layers formed by hydrogen bonded water molecules and carboxylate oxygens. The coordination polyhedra around K1 and K2 are found to be distorted square antiprism and twisted bi-capped trigonal prism, respectively. Conformational analysis of the three possible geometrical isomers (trans(O-5), trans(O5O6) and trans(O-6)) of the [Co(1,3-pddadp)]- complex, was performed using the Consistent Force Field (CFF) program, with the parameters developed previously for edta-type complexes and new parameters for Co(III). Molecular mechanics (MM) calculations reproduced very well the crystallographically characterized structures (trans(O5O6)-[Co(1,3-pddadp)](-) and trans(O-6)-[Co(1,3-pddadp)](-)).",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte",
volume = "24",
number = "13",
pages = "1701-1709",
doi = "10.1016/j.poly.2005.04.035"
}

Grubišić, S., Niketić, S. R., Radanović, D., Rychlewska, U.,& Warzajtis, B.. (2005). Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 24(13), 1701-1709.
https://doi.org/10.1016/j.poly.2005.04.035

Grubišić S, Niketić SR, Radanović D, Rychlewska U, Warzajtis B. Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte. in Polyhedron. 2005;24(13):1701-1709.
doi:10.1016/j.poly.2005.04.035 .

Grubišić, Sonja, Niketić, Svetozar R., Radanović, Dušanka, Rychlewska, Urszula, Warzajtis, B., "Layered crystal structure of the trans(O5O6) isomer of potassium (1,3-propanediamine-N,N '-diacetato-N,N '-di-3-propionato) cobaltate(III) trihydrate, trans(O5O6)-K[Co(1,3-pddadp)] center dot 3H(2)O, stabilized by ionic, hydrogen bond and C=O dipolar inte" in Polyhedron, 24, no. 13 (2005):1701-1709,
https://doi.org/10.1016/j.poly.2005.04.035 . .

TY  - JOUR
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
AU  - Niketić, Svetozar R.
PY  - 2004
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2681
AB  - Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively. Molecular energy optimization calculations were carried out using the Consistent Force Field (CFF) program, with the parameters developed previously and new parameters for bromine atom. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers are also stereochemically characterized, compared with available X-ray structures and with the conformers obtained in our previous MM study using chloro instead of bromo P-pyrrole substituents. (C) 2004 Elsevier Inc. All rights reserved.
PB  - Elsevier Science Inc, New York
T2  - Journal of Inorganic Biochemistry
T1  - Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes
VL  - 98
IS  - 8
SP  - 1293
EP  - 1302
DO  - 10.1016/j.jinorgbio.2004.03.017
ER  - 

@article{
author = "Gruden-Pavlović, Maja and Grubišić, Sonja and Niketić, Svetozar R.",
year = "2004",
abstract = "Molecular mechanics (MM) calculations were used to analyze the puckering of metalloporphyrins as a function of metal ion size and the position of substituents on the porphyrin periphery, on a three series of octa- and tetrabromo tetraphenylporphyrins: without metal, and with Ni(II), and Tb(III) as representative small and large metal ions, respectively. Molecular energy optimization calculations were carried out using the Consistent Force Field (CFF) program, with the parameters developed previously and new parameters for bromine atom. Normal-coordinate structural decomposition (NSD) analysis was performed on the equilibrium structures obtained by MM calculations. The conformers are also stereochemically characterized, compared with available X-ray structures and with the conformers obtained in our previous MM study using chloro instead of bromo P-pyrrole substituents. (C) 2004 Elsevier Inc. All rights reserved.",
publisher = "Elsevier Science Inc, New York",
journal = "Journal of Inorganic Biochemistry",
title = "Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes",
volume = "98",
number = "8",
pages = "1293-1302",
doi = "10.1016/j.jinorgbio.2004.03.017"
}

Gruden-Pavlović, M., Grubišić, S.,& Niketić, S. R.. (2004). Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes. in Journal of Inorganic Biochemistry
Elsevier Science Inc, New York., 98(8), 1293-1302.
https://doi.org/10.1016/j.jinorgbio.2004.03.017

Gruden-Pavlović M, Grubišić S, Niketić SR. Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes. in Journal of Inorganic Biochemistry. 2004;98(8):1293-1302.
doi:10.1016/j.jinorgbio.2004.03.017 .

Gruden-Pavlović, Maja, Grubišić, Sonja, Niketić, Svetozar R., "Conformational analysis of octa- and tetrabromo tetraphenylporphyrins and their Ni(II) and Tb(III) complexes" in Journal of Inorganic Biochemistry, 98, no. 8 (2004):1293-1302,
https://doi.org/10.1016/j.jinorgbio.2004.03.017 . .

TY  - CONF
AU  - Niketić, Svetozar
AU  - Niketić, Vesna
AU  - Stojanović, Srđan
AU  - Spasić, Mihajlo
PY  - 1999
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/6538
AB  - Ligand field analysis (in the AOM formalism) of Mn(ll, lll) in seven Mn SOD structures reported in the Brookhaven PDB show non-negligible differences in d-orbital energies. The results are equally affected by the azimuthal deformations of the coordination polyhedron, as well as by the orientations of the His imidazole rings with respect to the Mn-N bonds or of the Asp C700 fragment with resepct to the Mn-O bond, since both N and O ligators are behaving as anisotropic pi acceptors and donors, respectively. The orbital energies were used to gauge the ability of manganese to gain or loose an electron in an attempt to predict changes in the redox potential and to correlate these predictions with the data on the kinetics of dismutation recations. The resuls are used to explain our recent observation that E. coli Mn SOD exposed to nitric oxide (NO) in vitro catalyzes its dismutation.
PB  - Association of Greek Chemists
C3  - Book of abstracts - 5th International Symposium on Applied Bioinorganic Chemistry (5ISABC), Corfu, Greece
T1  - Ligand field regulation of manganese redox potential in MnSODs
SP  - 52
EP  - 52
UR  - https://hdl.handle.net/21.15107/rcub_cer_6538
ER  - 

@conference{
author = "Niketić, Svetozar and Niketić, Vesna and Stojanović, Srđan and Spasić, Mihajlo",
year = "1999",
abstract = "Ligand field analysis (in the AOM formalism) of Mn(ll, lll) in seven Mn SOD structures reported in the Brookhaven PDB show non-negligible differences in d-orbital energies. The results are equally affected by the azimuthal deformations of the coordination polyhedron, as well as by the orientations of the His imidazole rings with respect to the Mn-N bonds or of the Asp C700 fragment with resepct to the Mn-O bond, since both N and O ligators are behaving as anisotropic pi acceptors and donors, respectively. The orbital energies were used to gauge the ability of manganese to gain or loose an electron in an attempt to predict changes in the redox potential and to correlate these predictions with the data on the kinetics of dismutation recations. The resuls are used to explain our recent observation that E. coli Mn SOD exposed to nitric oxide (NO) in vitro catalyzes its dismutation.",
publisher = "Association of Greek Chemists",
journal = "Book of abstracts - 5th International Symposium on Applied Bioinorganic Chemistry (5ISABC), Corfu, Greece",
title = "Ligand field regulation of manganese redox potential in MnSODs",
pages = "52-52",
url = "https://hdl.handle.net/21.15107/rcub_cer_6538"
}

Niketić, S., Niketić, V., Stojanović, S.,& Spasić, M.. (1999). Ligand field regulation of manganese redox potential in MnSODs. in Book of abstracts - 5th International Symposium on Applied Bioinorganic Chemistry (5ISABC), Corfu, Greece
Association of Greek Chemists., 52-52.
https://hdl.handle.net/21.15107/rcub_cer_6538

Niketić S, Niketić V, Stojanović S, Spasić M. Ligand field regulation of manganese redox potential in MnSODs. in Book of abstracts - 5th International Symposium on Applied Bioinorganic Chemistry (5ISABC), Corfu, Greece. 1999;:52-52.
https://hdl.handle.net/21.15107/rcub_cer_6538 .

Niketić, Svetozar, Niketić, Vesna, Stojanović, Srđan, Spasić, Mihajlo, "Ligand field regulation of manganese redox potential in MnSODs" in Book of abstracts - 5th International Symposium on Applied Bioinorganic Chemistry (5ISABC), Corfu, Greece (1999):52-52,
https://hdl.handle.net/21.15107/rcub_cer_6538 .