Tricarbonyl rhenium complex of 2,2′-bis(4,5-dimethylimidazole) - Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

被引：14

作者：

Machura, B. ^{[1
]}

Switlicka, A. ^{[1
]}

Nawrot, I. ^{[1
]}

Michalik, K. ^{[2
]}

机构：

[1] Univ Silesia, Dept Crystallog, Inst Chem, PL-40006 Katowice, Poland

[2] Univ Silesia, A Chelkowski Inst Phys, Dept Med Phys, PL-40006 Katowice, Poland

来源：

INORGANIC CHEMISTRY COMMUNICATIONS | 2010年 / 13卷 / 11期

关键词：

Rhenium(I) carbonyl complexes; 2,2 '-bis(4,5-dimethylimidazole); X-ray structure; UV-Vis spectrum; DFT and TDDFT calculations; POLARIZABLE CONTINUUM MODEL; COPPER(II) COMPLEXES; ACID-BASE; AB-INITIO; IMIDAZOLE; DERIVATIVES; LIGAND;

D O I：

10.1016/j.inoche.2010.07.025

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The paper presents a combined experimental and computational study of the tricarbonyl rhenium(I) complex incorporating 2,2'-bis(4,5-dimethylimidazole) (tmbiimH(2)). The complex has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structure of [Re(CO)(3)(tmbiimH(2))Cl] has been calculated with the density functional theory (DFT) method, and the electronic spectrum of the complex was investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1317 / 1320

页数：4

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