DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes

	DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes
	Li XN ; Liu XJ ; Wu ZJ ; Zhang HJ
刊名	journal of physical chemistry a
	2008
卷号	112 期号:44 页码:11190-11197
关键词	DENSITY-FUNCTIONAL THEORY CYCLOMETALATED IRIDIUM COMPLEXES RESOLVED INFRARED-SPECTROSCOPY EFFECTIVE CORE POTENTIALS LIGHT-EMITTING-DIODES BOOLEAN-AND-N EXCITED-STATES ELECTROLUMINESCENT DEVICES PHOTOPHYSICAL PROPERTIES CHARGE-TRANSFER
ISSN号	1089-5639
通讯作者	zhang hj
中文摘要	the electronic structures and spectral properties of three re(i) complexes [re(co)(3)xl] (x = br, cl; l = 1-(4-5 '-phenyl-1.3,4-oxadiazolylbenzyl)-2-pyridinylbenzoimidazole (1), 1-(4-carbazolylbutyl)-2-pyridinylbenzoimidazole (2), and 2-(1-ethyl benzimidazol-2-yl)pyridi ne (3)) were investigated theoretically. the ground and the lowest lying triplet excited states were full optimized at the b3lyp/lanl2dz and cis/lanl2dz levels, respectively. tddft/pcm calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries, respectively.
收录类别	SCI
语种	英语
WOS记录号	WOS:000260533000020
公开日期	2010-04-14
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/10085]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Li XN,Liu XJ,Wu ZJ,et al. DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes[J]. journal of physical chemistry a,2008,112(44):11190-11197.
APA	Li XN,Liu XJ,Wu ZJ,&Zhang HJ.(2008).DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes.journal of physical chemistry a,112(44),11190-11197.
MLA	Li XN,et al."DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I) Pyridinybenzoimidazole Complexes".journal of physical chemistry a 112.44(2008):11190-11197.