Chemistry of Electronically Excited Ruthenium Polypyridine Complexes: III.1 Electronic Structure of Complexes cis-[Ru(2,2'-bpy)2(4,4'-bipy)(X)]q

被引：0
|
作者：
O. V. Sizova
V. V. Sizov
A. Yu. Ershov
A. B. Nikol'skii
V. I. Baranovskii
A. D. Shashko
机构：
[1] St. Petersburg State University,
来源：
Russian Journal of General Chemistry | 2001年 / 71卷
关键词：
Ruthenium; MeCN; Bipy; Lower Unoccupied Molecular Orbital; Electronically Excite;
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学科分类号：
摘要：
The results of ab initio quantum-chemical calculations of isolated ruthenium(II) complexes cis- [Ru(bpy)2(bipy)(X)]44q (bpy is 2,2'-bipyridyl, bipy is 4,4'-bipyridyl; X = NH3, Cl-, Br-, CN-, NO-2, ONO-, MeCN, and NO+) are presented. Analysis of the charge distributions and the orbital structures of the complex ions points to absence of strong π-acceptor bonds Ru-bpy, Ru-bipy, and Ru-X (X = NO+), to delocalization of π-electron density under the action of strong donors X, to localized nature of lowest unoccupied molecular orbitals, and to special position of the nitrosyl complexes in this series.
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页码：995 / 1000
页数：5
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