Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory

	Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory
	Su, Yan 1,2; Kang, Li-Hua 3
刊名	international journal of quantum chemistry
	2012-06-05
卷号	112 期号:11 页码:2422-2428
关键词	absorption spectrum emission properties charge transfer density functional calculations
通讯作者	苏艳
产权排序	2,1
英文摘要	a series of new heteroleptic iridium(iii) complexes [ir(c?n)2(n?n)]pf6 (1-6) (each with two cyclometalating c?n ligands and one neutral n?n ancillary ligand, where c?n = 2-phenylpyridine (ppy), 5-methyl-2-(4-fluoro)phenylpyridine (f-mppy), and n?n = 2,2'-dipyridyl (bpy), 1,10-phenanthroline (phen), 4,4'-diphenyl-2,2'-dipyridy (dphphen) were found to have rich photophysical properties. theoretical calculations are employed for studying the photophysical and electrochemical properties. all complexes are investigated using density functional theory. excited singlet and triplet states are examined using time-dependent density functional theory. the low-lying excited-state geometries are optimized at the ab initio configuration interaction singles level. then, the excited-state properties are investigated in detail, including absorption and emission properties, photoactivation processes. the excited state of complexes is complicated and contains triplet metal-to-ligand charge transfer, triplet ligand-to-ligand charge transfer simultaneously. importantly, the absorption spectra and emission maxima can be tuned significantly by changing the n?n ligands and c?n ligands. (c) 2011 wiley periodicals, inc. int j quantum chem, 2012
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; mathematics, interdisciplinary applications ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; mathematics ; physics
关键词[WOS]	effective core potentials ; light-emitting devices ; transition-metal-complexes ; molecular calculations ; electrophosphorescent devices ; excitation-energies ; high-brightness ; ruthenium(ii) ; emission ; ligands
收录类别	SCI
语种	英语
WOS记录号	WOS:000303198100010
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117838]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Elect Beams, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Shihezi Univ, Sch Chem & Chem Engn, Shihezi 832003, Peoples R China
推荐引用方式 GB/T 7714	Su, Yan,Kang, Li-Hua. Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory[J]. international journal of quantum chemistry,2012,112(11):2422-2428.
APA	Su, Yan,&Kang, Li-Hua.(2012).Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory.international journal of quantum chemistry,112(11),2422-2428.
MLA	Su, Yan,et al."Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory".international journal of quantum chemistry 112.11(2012):2422-2428.