Metastable excited state and electronic structure of [Ru(NH3)5NO]3+ and [Ru(NH3)4-(OH)NO]2+

被引：55

作者：

Da Silva, SC ^{[1
]}

Franco, DW ^{[1
]}

机构：

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

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1999年 / 55卷 / 7-8期

基金：

巴西圣保罗研究基金会;

关键词：

nitrosyl; ruthenium; DFT; metastable state; electronic structure;

D O I：

10.1016/S1386-1425(98)00333-3

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Light-induced metastable excited states of complexes [RuO(NH3)(5)NO](3+) and [Ru(NH3)(4)(OH)NO](2+) were investigated by FTIR spectroscopy. Both systems showed only one metastable excited state (MSI), with decay temperatures higher than 200 K. MSI formation occurs upon irradiation in the visible band (450-500 nm). According to ab initio density functional theory (DFT) molecular orbital analysis and ZINDO semi empirical C.I. calculation, MSI originates from the charge transfer transition 2b(2)(dxy) --> 7e(pi*NO). Since irradiation in regions other than the charge transfer transition causes fast depopulation of the metastable excited state, this light-induced decay is tentatively assigned to light absorption by the systems in the excited state. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：1515 / 1525

页数：11

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