Electronic structure and UV-Vis spectroscopy of [Re(NO)Br3(PPh3)2] and [Re(NO)Br3(OPPh3)2] complexes

被引：5
|
作者：
Machura, B [1 ]
机构：
[1] Silesian Univ, Inst Chem, Dept Inorgan & Radiat Chem, PL-40006 Katowice, Poland
来源：
POLYHEDRON | 2004年 / 23卷 / 15期
关键词：
rhenium; nitrosyls; phosphine complexes; DFT calculations;
D O I：
10.1016/j.poly.2004.07.021
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Density functional calculations for the [ReBr3(NO)(PPh3)(2)] (1) and [ReBr3(NO)(OPPh3)(2)] (2) complexes have been carried out using the DFT method with the B3LYP functional. The experimentally characterised molecular structures of 1 and 2 have been property reproduced by the B3LYP method. The UV-Vis spectra of both complexes have been interpreted on the basis of the electronic transitions calculated with the time-dependent DFT method (TDDFT) for 1 and 2. (C) 2004 Elsevier Ltd. All rights reserved.
引用
收藏
页码：2363 / 2371
页数：9
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