Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes

	Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes
	Zou LY ; Ma MS ; Zhang ZL ; Li H ; Cheng YX ; Ren AM
刊名	organic electronics
	2012
卷号	13 期号:11 页码:2627-2638
关键词	EFFECTIVE CORE POTENTIALS PHOTOINDUCED STRUCTURAL-CHANGE LIGHT-EMITTING-DIODES MLCT EXCITED-STATES MOLECULAR CALCULATIONS PLATINUM(II) COMPLEXES CHARGE-TRANSFER COPPER(I) EMISSION DYNAMICS
ISSN号	1566-1199
通讯作者	cheng yx
中文摘要	the electronic structures and photophysical properties of phenathroline ligands coordinated to cu(i), which are substituted in the 2,9-positions with methyl, phenyl, trifluoromethyl and tert-butyl groups, has been studied by density functional theory (dft) and time-dependent dft (tddft). to investigate the role played by counteranion in these complexes, the highest occupied orbital energies (homo), the lowest virtual orbital energies (lumo), delta(h-l) (the energies difference between the homo and lumo), the lowest excitation energies (e-s1), ionization potentials (ips), electron affinities (eas) and reorganization energies (lambda) were computed. and through the study of the geometric relaxations, d-orbital splitting and spin-orbit couplings (soc) at their optimized so and t-1 geometries, non-radiative and radiative decay rate constants (k(nr) and k(r)) were determined, for comparing and analyzing the different size and push/pull substituents effect on the luminescence quantum yield. considering these factors, the dtbpdmp complex with tert-butyl group in the 2,9-positions has faster k(r) and singlet-triplet intersystem crossing (isc) but slower k(nr), which leads to its higher photoluminescent quantum efficiency as compared to the methyl-, phenyl- and trifiuoromethyl-based complexes. (c) 2012 elsevier b.v. all rights reserved.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000311177700061
公开日期	2013-04-22
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/47869]
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	Zou LY,Ma MS,Zhang ZL,et al. Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes[J]. organic electronics,2012,13(11):2627-2638.
APA	Zou LY,Ma MS,Zhang ZL,Li H,Cheng YX,&Ren AM.(2012).Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes.organic electronics,13(11),2627-2638.
MLA	Zou LY,et al."Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes".organic electronics 13.11(2012):2627-2638.