Computational and spectroscopic studies on luminescence of [Ag(PPh3)2(NMP)]NO3

被引：15

作者：

Wei, YQ ^{[1
]}

Wu, KC ^{[1
]}

Zhuang, BT ^{[1
]}

Zhou, ZF ^{[1
]}

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fujian 350002, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2005年 / 751卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

silver; crystal structure; luminescence; TDDFT; molecular orbital; charge-transfer;

D O I：

10.1016/j.molstruc.2005.05.010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Silver compound [Ag(PPh3)(2)(NMP)]NO3 (1) (NMP = 2-(4-Dimethylaminophenyl)imidazo(4,5-f)(1,10)phenanthroline) has been synthesized and characterized by elemental analyses, IR and X-ray diffraction techniques. Two absorption bands (294 and 342 nm) have been observed in UV/vis absorption spectrum of 1. Compound 1 exhibits luminescence in solid state at room temperature and shows broad emission with maximum at 599 nm, which make red shift compared with free ligand NMP (lambda(max) = 522 nm). Short lifetime (2.2 ns) indicates that emission of 1 does not come form triplet excited state and the intense spin-orbital coupling of Ag-I has little effect on the lowest singlet excited state. Excited state of 1 was simulated by using the time-dependent density functional theory, which gave a sound explanation for absorption spectrum and indicated that emission of 1 originates form the metal-perturbed intraligand charge-transfer. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：133 / 138

页数：6

共 41 条

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