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学科主题: 物理化学
题名: Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory
作者: Su, Yan1, 2;  Kang, Li-Hua3
通讯作者: 苏艳
关键词: absorption spectrum ;  emission properties ;  charge transfer ;  density functional calculations
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2012-06-05
DOI: 10.1002/qua.23262
卷: 112, 期:11, 页:2422-2428
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 2,1
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
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
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
语种: 英语
WOS记录号: WOS:000303198100010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117838
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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