Accurate Control of Deuterated Locations and Amount of Deep Blue Ir（dfpypy）epic for Phosphorescent Efficiency Enhancement： Evaluations from Theoretical Aspect  

作　　者：MA Xiaoyu WANG Yu FAN Yong BAI Fuquan XU Jianing 

机构地区：[1]College of Chemistry, Jilin University, Changehun 130012, P. R. China [2]International Joint Research Laboratory of Nano-micro Architecture Chemistry, Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China

出　　处：《Chemical Research in Chinese Universities》2018年第5期781-785,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（No.21171065） and the Young Scholar Training Program of Jilin University, China.

摘　　要：A well-known deep-blue emitting iridium（III） complex was selected for deuterium isotope effect evalua- tion, both on deuterated locations and numbers, through theoretical investigation. It was revealed that the containment of the d site deuteriation of ancillary ligand picolinate enabled the non-radiative deactivation process to be repessed, and thereby improving the quantum efficiency through such a simple and controllable approach.A well-known deep-blue emitting iridium（III） complex was selected for deuterium isotope effect evalua- tion, both on deuterated locations and numbers, through theoretical investigation. It was revealed that the containment of the d site deuteriation of ancillary ligand picolinate enabled the non-radiative deactivation process to be repessed, and thereby improving the quantum efficiency through such a simple and controllable approach.

关 键 词：Organic light-emitting diode（OLED） Ir（Ⅲ） complex Time-dependent density functional theory（TD-DFT） Excited state Deuteriafion strategy 

分 类 号：TH134[机械工程—机械制造及自动化] TN215[电子电信—物理电子学]