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论文类型：期刊论文

发表时间：2012-06-05

发表刊物：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录刊物：SCIE、EI、Scopus

卷号：112

期号：11

页面范围：2422-2428

ISSN号：0020-7608

关键字：absorption spectrum; emission properties; charge transfer; density functional calculations

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