X-ray structure, spectroscopic characterisation and DFT calculations of the [Re(CO)3(2,2'-biquinoline)Cl] complex

被引：6

作者：

Machura, B.

Kruszynski, R.

机构：

[1] Silesian Univ, Inst Chem, Dept Inorgan & Coordinat Chem, PL-40006 Katowice, Poland

[2] Tech Univ Lodz, Inst Gen & Ecol Chem, Xray Crystallog Lab, Lodz, Poland

来源：

POLYHEDRON | 2007年 / 26卷 / 13期

关键词：

Rhenium carbonyl complexes; X-ray structure; UV-Vis spectra; DFT calculations;

D O I：

10.1016/j.poly.2007.03.014

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The fac-[Re(CO)(3)(2,2'-biquinoline)Cl] complex has been obtained in reaction of Re(CO)(5)Cl with 2,2'-biquinoline. The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet-singlet electronic transitions of [Re(CO)3(2,2'-biquinoline)Cl] have been calculated with the time-dependent DFT method, and the UV-Vis spectrum of the title compound has been discussed on this basis. (c) 2007 Elsevier Ltd. All rights reserved.

引用

页码：3336 / 3342

页数：7

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