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
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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)](-).
Ključne reči:
Dinuclear complex of chromium(III) / Molecular mechanics (MM) / Density functional theory (DFT)Izvor:
Journal of Molecular Structure, 2009, 919, 1-3, 54-58Izdavač:
- Elsevier
Finansiranje / projekti:
- Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-MESTD-MPN2006-2010-142017)
DOI: 10.1016/j.molstruc.2008.08.010
ISSN: 0022-2860
WoS: 000263618500009
Scopus: 2-s2.0-58849166779
Institucija/grupa
IHTMTY - 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 . .