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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
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
TY - JOUR
AU - Grubišić, Sonja
AU - Gruden-Pavlović, Maja
AU - Radanović, Dušanka
AU - Perić, Marko
AU - Niketić, Svetozar R.
PY - 2009
UR - http://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 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 and Perić, Marko and Niketić, Svetozar R.",
year = "2009",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/487",
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 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., 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.
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 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. Journal of Molecular Structure. 2009;919(1-3):54-58
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" Journal of Molecular Structure, 919, no. 1-3 (2009):54-58,
https://doi.org/10.1016/j.molstruc.2008.08.010 .
