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

被引：4

作者：

Grubisic, Sonja ^{[1
]}

Gruden-Pavlovic, Maja ^{[2
]}

Radanovic, Dusanka D. ^{[1
]}

Peric, Marko ^{[2
]}

Niketic, Svetozar R. ^{[2
]}

机构：

[1] Univ Belgrade, Inst Chem Technol & Met, Dept Chem, Belgrade 11001, Serbia

[2] Univ Belgrade, Fac Sci, Dept Chem, Belgrade 11001, Serbia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2009年 / 919卷 / 1-3期

关键词：

Dinuclear complex of chromium(III); Molecular mechanics (MM); Density functional theory (DFT); GAUSSIAN-BASIS SETS; CRYSTAL-STRUCTURE; CONFORMATIONAL-ANALYSIS; EDTA-TYPE; STRUCTURAL-ANALYSIS; CORRELATION-ENERGY; ATOMS LI; BOND; FLEXIBILITY;

D O I：

10.1016/j.molstruc.2008.08.010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：54 / 58

页数：5

共 32 条

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