THEORETICAL STUDIES ON THE STRUCTURES AND SPECTROSCOPIC PROPERTIES OF IR COMPLEXES WITH THE BIPYRIDYL-PHENYLENEDIAMINE LIGAND
The phosphorescent iridium(Ⅲ)complexes(N^C)2Ir(bpy-D)(bpy-D = 4-(N-(2-amino-5-methoxyphenyl)aminomethyl)-4-methyl-2,2-bipyridine: N^C = F-ppy(1),ppy(2),pq(3),pqe(4); F-ppy = 2-(2,4-difluorophenyl)pyridine,ppy = 2-phenylpyridine,pq = 2-phenylquinoline,pqe = 2-phenylcinchoninic acid methyl ester)were explored using density functional theory(DFT)methods.The optimized geometry structural parameters of the complexes in the ground state agree well with the corresponding experimental values.The lower-lying unoccupied molecular orbitals of complexes 1-4 are dominantly localized on the bidentate ligand,while the higherlying occupied ones are also composed of bidentate ligand.The lowest energy absorptions at 513,506,526,and 569 nm are attributed to a ππ* transition,while their phosphorescence emission at 551,619,642,and 659 nm have similar transition properties.This indicates that the phosphorescent color of lowest-energy emissions of these complexes could be tuned,could be altered by adjusting the π electron-donating ability of N^C ligand.
Iridium (Ⅲ) complexes Spectroscopic properties Electronic Structures TD-DFT
Jianpo Zhang Ying Wang Junbo Zang Yuhe Miao Yue Sun Li Jin
School of Chemical and Pharmaceutical Engineering,Jilin Institute of Chemical Technology,Chengde Street 45＃,Jilin,China
国际会议
吉林
英文
133-135
2018-06-23（万方平台首次上网日期，不代表论文的发表时间）