Synthesis, crystal structure, DFT and spectroscopic studies of mononuclear chromium(III) complex with bidentate ligand

被引：6
|
作者：
Gupta, Sushil K. [2 ]
Anjana, Chanda [2 ]
Sen, Neha [2 ]
Butcher, Ray J. [1 ]
Jasinski, Jerry P. [3 ]
机构：
[1] Howard Univ, Dept Chem, Washington, DC 20059 USA
[2] Jiwaji Univ, Sch Studies Chem, Gwalior 474011, India
[3] Keene State Coll, Dept Chem, Keene, NH 03435 USA
来源：
POLYHEDRON | 2012年 / 43卷 / 01期
基金：
美国国家科学基金会;
关键词：
Synthesis; Chromium(III) complex; X-ray crystal structure; Density functional theory; Electronic absorption spectra; ESR spectra; Cyclic voltammetry; METAL-COMPLEXES; COBALT(II); CHEMISTRY; BINDING;
D O I：
10.1016/j.poly.2012.05.017
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The mononuclear neutral Cr(III) complex, [Cr(L)(3)] (1) (where LH = 4-methyl-2,6-dibenzoylphenol (mdbpH)) has been synthesized and characterized by elemental analysis, conductivity measurement, mass spectrometry. IR, electronic and ESR spectroscopy, cyclic voltammetry and X-ray crystallography. Crystal structure determination reveals that 1 comprises three monoanionic bidentate ligands (2,6-PhCO)(2)(4-Me) C6H2O- coordinating through phenolic O and benzoyl O atoms to give a mer-CrO3O3 octahedral configuration. The optimized geometry and the electronic transitions of the complex were calculated using methods based on the density functional theory. The ESR spectra indicate a weak tetragonal distortion. The redox behavior was studied by cyclic voltammetry and was compared with that observed for the free ligand. (c) 2012 Elsevier Ltd. All rights reserved.
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页码：8 / 14
页数：7
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