DFT and TD-DFT study on the electronic structures and phosphorescent properties of 6-phenyl-2,2′-bipyridine tridentate iridium(III) complexes and their isomer

被引：37

作者：

Bai, Fu-Quan ^{[1
]}

Wang, Jian ^{[1
]}

Xia, Bao-Hui ^{[2
]}

Pan, Qing-Jiang ^{[3
,4
]}

Zhang, Hong-Xing ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

[2] Jilin Univ, Coll Chem, Changchun 130000, Peoples R China

[3] Heilongjiang Univ, Key Lab Funct Inorgan Mat Chem, Educ Minist, Harbin 150080, Peoples R China

[4] Heilongjiang Univ, Phys Chem Lab, Sch Chem & Mat Sci, Harbin 150080, Peoples R China

来源：

DALTON TRANSACTIONS | 2012年 / 41卷 / 27期

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; EFFECTIVE CORE POTENTIALS; SPECTROSCOPIC PROPERTIES; MOLECULAR CALCULATIONS; ABSORPTION-SPECTRA; EMISSION; EFFICIENCY; LIGAND; DYNAMICS; EMITTERS;

D O I：

10.1039/c2dt30305a

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

We report a theoretical study on three tridentate Ir(III) complexes for organic light-emitting diode (OLED) applications. The geometries, electronic structures, emission properties, and quantum efficiencies of these Ir(III) complexes [((CNN)-N-boolean AND-N-boolean AND)Ir-(III)((CNN)-N-boolean AND-N-boolean AND)](+) (denoted as 1 hereafter), [((CNN)-N-boolean AND-N-boolean AND)Ir-(III)((NCN)-C-boolean AND-N-boolean AND)](+) (2), and [((NCN)-C-boolean AND-N-boolean AND)Ir((III))((NCN)-C-boolean AND-N-boolean AND)](+) (3) were investigated theoretically, where (CNN)-N-boolean AND-N-boolean AND = 6-phenyl-2,2'-bipyridine, (NCN)-C-boolean AND-N-boolean AND = 2,6-pyridyl-benzene. The ground- and excited-state geometries were optimized at the PBE0/LanL2DZ;6-31G* and uPBE0/LanL2DZ;6-31G* level of theory, respectively, within acetonitrile solvent simulated by PCM. The emission bands and singlet-triplet transition properties of 1 and 2 are well reproduced with TD-PBE0//Stuttgart;cc-pVTZ;cc-pVDZ level of theory. The quantum efficiencies of 1 and 2 that were obtained upon metallic character analysis are comparable with the observed efficiencies. The metallic character analysis also revealed that the theoretically designed isomer 3 would highly phosphorescent at 510 nm.

引用

页码：8441 / 8446

页数：6