TY  - JOUR
AU  - Đorđević, Ivana S.
AU  - Grubišić, Sonja
AU  - Milčić, Miloš K.
AU  - Niketić, Svetozar R.
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1693
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 S. and Grubišić, Sonja and Milčić, Miloš K. 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. S., Grubišić, S., Milčić, M. K.,& 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 IS, Grubišić S, Milčić MK, 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 S., Grubišić, Sonja, Milčić, Miloš K., 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  - DATA
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3609
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Supplementary data for article: Perić, M.; Niketic, S.; 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. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3609
ER  - 

@misc{
author = "Perić, Marko and Niketić, Svetozar R. and Zlatar, Matija and Gruden-Pavlović, Maja and Grubišić, Sonja",
year = "2011",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Supplementary data for article: Perić, M.; Niketic, S.; 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. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3609"
}

Perić, M., Niketić, S. R., Zlatar, M., Gruden-Pavlović, M.,& Grubišić, S.. (2011). Supplementary data for article: Perić, M.; Niketic, S.; 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. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x. in Monatshefte Fur Chemie
Springer Wien, Wien..
https://hdl.handle.net/21.15107/rcub_cherry_3609

Perić M, Niketić SR, Zlatar M, Gruden-Pavlović M, Grubišić S. Supplementary data for article: Perić, M.; Niketic, S.; 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. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x. in Monatshefte Fur Chemie. 2011;.
https://hdl.handle.net/21.15107/rcub_cherry_3609 .

Perić, Marko, Niketić, Svetozar R., Zlatar, Matija, Gruden-Pavlović, Maja, Grubišić, Sonja, "Supplementary data for article: Perić, M.; Niketic, S.; 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. Monatshefte Fur Chemie 2011, 142 (6), 585–592. https://doi.org/10.1007/s00706-011-0502-x" in Monatshefte Fur Chemie (2011),
https://hdl.handle.net/21.15107/rcub_cherry_3609 .

TY  - JOUR
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1340
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 S.
AU  - Zlatar, Matija
AU  - Niketić, Svetozar R.
AU  - Gruden-Pavlović, Maja
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1145
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 S. 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. S., 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 IS, 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 S., 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 D.
AU  - Perić, Marko
AU  - Niketić, Svetozar R.
PY  - 2009
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/608
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)](-). (c) 2008 Elsevier B.V. All rights reserved.
PB  - Elsevier Science Bv, Amsterdam
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 D. 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)](-). (c) 2008 Elsevier B.V. All rights reserved.",
publisher = "Elsevier Science Bv, Amsterdam",
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. 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 Science Bv, Amsterdam., 919(1-3), 54-58.
https://doi.org/10.1016/j.molstruc.2008.08.010

Grubišić S, Gruden-Pavlović M, Radanović DD, 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 D., 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  - Gruden-Pavlović, Maja
AU  - Grubišić, Sonja
AU  - Zlatar, Matija
AU  - Niketić, Svetozar R.
PY  - 2007
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/860
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 Ag, Basel
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 Ag, Basel",
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 Ag, Basel., 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  - Gruden-Pavlović, Maja
AU  - Niketić, Svetozar R.
AU  - Sakagami-Yoshida, Narumi
AU  - Kaizaki, Sumio
PY  - 2007
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/846
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 . .