Electronic spectra of trans-[Ru(NH3)4(L)NO]3+/2+ complexes

被引：95

作者：

Gorelsky, SI

da Silva, SC

Lever, ABP ^{[1
]}

Franco, DW

机构：

[1] York Univ, Dept Chem, Toronto, ON M3J 1P3, Canada

[2] Univ Sao Paulo, Inst Quim, BR-13560970 Sao Carlos, SP, Brazil

来源：

INORGANICA CHIMICA ACTA | 2000年 / 300卷

关键词：

electronic spectra; ruthenium complexes; nitrosyl-metal complexes; DFT; TD-DFT;

D O I：

10.1016/S0020-1693(99)00611-8

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Density functional theory (DFT) with local, non-local and hybrid functionals has been used to obtain the geometry of a series of nitrosyl-metal complexes [Ru(NH3)(4)(L)NO](n+), where L = NH3, H2O, pyrazine and pyridine (n = 3), Cl- and OH- (n = 2). Based on the molecular orbital analysis and the time dependent DFT (TD-DFT) calculations, we discuss the electronic structure and the assignment of the bands in the electronic spectra of these complexes. (C) 2000 Elsevier Science S.A. All rights reserved.

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页码：698 / 708

页数：11

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