期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 112, 期 36, 页码 8387-8393出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp8026429
关键词
-
资金
- National Nature Science Foundation of China [20573040, 20474024, 20603013, 20704015, 90501001, 50303007]
- Ministry of Science and Technology of China [2002CB6134003]
- PCSIRT
The structural and electronic properties of two heteroleptic iridium complexes Ir(dfppy)(2()pic) (FIrpic) and Ir(dfppy)(2)(acac) (FIracac) have been investigated theoretically, where dfppy = 2-(2,4-diffurophenyl) pyridine, pic = picolinic acid, and acac = acetoylacetonate. The geometries of ground and excited states are optimized at PBE0/LANL2DZ and CIS/LANL2DZ levels, respectively. Time-dependent density functional theory (TDDFT) method is employed to explore the absorption and emission properties. In the ground state, the highest-occupied molecular orbital has a significant mixture of metal Ir(d) and dfppy(pi), the lowest-unoccupied orbital locates primarily on pi* of pic for FIrpic and pi* of dfppy for FIracac. The luminescence of each complex originates from the lowest triplet excited state, which is assigned to the mixing of metal-to-ligand charge transfer and intraligand charge transder characters. The effects of ancillary ligands pic and acac on absorption and emission spectra are observed by analysis of TDDFT results. The connection between the nature of excited states and the behavior of the complexes with different ancillary ligands is elucidated.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据