New oxorhenium complexes with the 8-quinolinolato ligand:: X-ray structure and DFT calculations for [ReOBr(hqn)2]

被引：11
作者：
Machura, B.
Kruszynski, R.
机构：
[1] Silesian Univ, Inst Chem, Dept Inorgan & Radiat Chem, PL-40006 Katowice, Poland
[2] Tech Univ Lodz, Inst Gen & Ecol Chem, Dept Xray Crystallography & Crystal Chem, PL-90924 Lodz, Poland
来源：
POLYHEDRON | 2007年 / 26卷 / 13期
关键词：
rheniurn oxo complexes; 8-hydroxyquinoline; x-ray and electronic structure; DFT calculations; NBO analysis;
D O I：
10.1016/j.poly.2007.01.055
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The reactions of [ReO(OEt)X,(PPh3)(2)] (X = Cl or Br) with 8-hydroxyquinoline (Hhqn) have been examined and the [ReOX(hqn)21 complexes have been obtained. The crystal and molecular structures of [ReOBr(hqn)2] have been determined. The electronic structure of [ReOBr(hqn)2] has been calculated with the density functional theory (DFT) method, and additional information about binding in the ReO3+ unit has been obtained by NBO analysis. The spin-allowed electronic transitions of [ReOBr(hqn)2] have been calculated with the time-dependent DFT method, and the UV-Vis spectra of the [ReOX(hqn)21 compounds have been discussed on this basis. (c) 2007 Elsevier Ltd. All rights.
引用
收藏
页码：2957 / 2963
页数：7
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