Synthesis, crystal, molecular and electronic structure of the [Re(NO)Cl2 (PPh3)(PPh2py-P,N)] complex

被引：20
|
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, Xray Crystallog Lab, PL-90924 Lodz, Poland
来源：
POLYHEDRON | 2006年 / 25卷 / 09期
关键词：
rhenium nitrosyl complexes; phosphine ligands; X-ray structure; DFT calculations;
D O I：
10.1016/j.poly.2005.12.014
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The reaction of the [ReCl3(NO)(PPh3)(OPPh3) complex with diphenyl(2-pyridyl)phosphine (PPh(2)py) has been examined and a novel {ReNO}(6) rhenium nitrosyl - [Re(NO)Cl-2(PPh3)(PPh(2)py-P,N)] has been obtained. The compound has been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of [Re(NO)Cl-2(PPh3)(PPh(2)py-P,N)] has been calculated with the density functional theory (DFT) method. The spin-allowed singlet-singlet electronic transitions of [Re(NO)Cl-2(PPh3)(PPh(2)py-P,N)] 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) 2006 Elsevier Ltd. All rights reserved.
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页码：1985 / 1993
页数：9
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