A DFT based assessment of coordination modes of the bis(1-methyl-2-imidazolyl)glyoxal ligand in mononuclear and dinuclear complexes

被引：5

作者：

Sarper, Orkan

Bulak, Ece

Kaim, Wolfgang

Varnali, Tereza ^{[1
]}

机构：

[1] Bogazici Univ, Dept Chem, TR-34342 Istanbul, Turkey

[2] Univ Stuttgart, Inst Anorgan Chem, D-70569 Stuttgart, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 773卷 / 1-3期

关键词：

chelate rings; coordination alternatives; density functional calculations; imidazole ligands; metal complexes;

D O I：

10.1016/j.theochem.2006.06.039

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 ligand bis(1-methyl-2-imidazolyl)glyoxal (big) was studied by DFT with respect to energy minimum conformations in the neutral, cation and anion radical states. Coordination alternatives involving chelate rings of different size were calculated for the partly experimentally accessible mononuclear complexes of big with [AUCl(2)](+), [Rh(C5R5)Cl](+) and Re(CO)(3)Cl. Comparative DFT calculations of various coordination modes for mononuclear, homodinuclear and heterodinuclear complexes of the potentially tetradentate big ligand reveal a preference for seven-membered chelate rings in the mononuclear species and for edge-sharing six-membered chelate rings with anti configuration of the metal-chloride bonds for the dinuclear systems, supporting the experimental evidence obtained through spectroscopic and electrochemical studies of {(mu-big)[Re(CO)(3)Cl](2)}. (c) 2006 Elsevier B.V. All rights reserved.

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页码：35 / 42

页数：8

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