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

doi:10.1016/j.orgel.2012.07.027

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	Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes
	Zou, Lu-Yi 1,2; Ma, Ming-Shuo 2; Zhang, Zi-Long 1; Li, Hui 1; Cheng, Yan-Xiang 1; Ren, Ai-Min 2
刊名	ORGANIC ELECTRONICS
	2012-11-01
卷号	13 期号:11 页码:2627-2638
关键词	Density Functional Theory Electronic Structure Cuprous Bis-phenanthroline Coordination Complexes Counteranion Effects Phosphorescence Quantum Yields
ISSN号	1566-1199
DOI	10.1016/j.orgel.2012.07.027
英文摘要	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.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000311177700061
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/47321]
专题	中国科学院化学研究所
通讯作者	Cheng, Yan-Xiang
作者单位	1.Chinese Acad Sci, Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China 2.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
推荐引用方式 GB/T 7714	Zou, Lu-Yi,Ma, Ming-Shuo,Zhang, Zi-Long,et al. Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes[J]. ORGANIC ELECTRONICS,2012,13(11):2627-2638.
APA	Zou, Lu-Yi,Ma, Ming-Shuo,Zhang, Zi-Long,Li, Hui,Cheng, Yan-Xiang,&Ren, Ai-Min.(2012).Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes.ORGANIC ELECTRONICS,13(11),2627-2638.
MLA	Zou, Lu-Yi,et al."Theoretical study on photophysical property of cuprous bis-phenanthroline coordination complexes".ORGANIC ELECTRONICS 13.11(2012):2627-2638.