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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

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2009
Authors
Grubišić, Sonja
Gruden-Pavlović, Maja
Radanović, Dušanka
Perić, Marko
Niketić, Svetozar R.
Article (Published version)
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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)](-).
Keywords:
Dinuclear complex of chromium(III) / Molecular mechanics (MM) / Density functional theory (DFT)
Source:
Journal of Molecular Structure, 2009, 919, 1-3, 54-58
Publisher:
  • Elsevier
Funding / projects:
  • Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-142017)

DOI: 10.1016/j.molstruc.2008.08.010

ISSN: 0022-2860

WoS: 000263618500009

Scopus: 2-s2.0-58849166779
[ Google Scholar ]
5
4
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/487
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
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
UR  - Conv_2437
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",
url = "Conv_2437"
}
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
Conv_2437
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
Conv_2437 .
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 .,
Conv_2437 .

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