Electronic structure, spectrum, and intramolecular electron transfer model of [(NH3)5Ru-(4,4’-bipy)-Ru(NH3)5]5+

被引：0
作者：
O. V. Sizova
A. I. Panin
N. V. Ivanova
V. I. Baranovskii
机构：
[1] St. Petersburg State University,
来源：
Journal of Structural Chemistry | 1997年 / 38卷
关键词：
Bipy; Bipyridine; Pyridine Ring; Configuration Interaction; Binuclear Complex;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic structure of the ground and excited states of the binuclear mixed-valence complex [Ru(NH3)5]2(4,4’-bipy)5+ is calculated by the semiempirical INDO + CI method, and an electronic spectrum assignment is given. A theoretical model of electron transfer between the Ru(II) and Ru(III) metal centers is constructed on the basis of many-electron wave functions. The dependence of the electron transfer characteristics on the angles between the planes of the pyridine rings and also between the pyridine rings and the planes of cis(NH3)-Ru-cis(NH3) is analyzed.
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页码：366 / 374
页数：8
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