The geometries and spectroscopic properties of [Ir(ppy)2(ppz)]+(1), [Ir(ppy)2(ppz)]+(2), [Ir(ppy)2(ppz)]+ (3) (3 and 2 are different in the connection position of benzene ring) [ppy=phenylpyridine, ppz=(2-pyridyl)pyrazole, ph=phenyl] complexes were studied theoretically. B3LYP functional and single excited configuration interaction (CIS) methods were used to optimize the S0 and T1 structures. The absorption and emission spectra of the complexes in CH2Cl2 solution were calculated by time dependent density functional theory (TD-DFT) and polarized continuum model (PCM). The results show that Ir-N3 and Ir-N4 obtained by the ground state optimization are in good agreement with the corresponding experimental values. The lowest energy absorption of complexes 1-3 is 447.91 nm, 456.52 nm and 516.90 nm, and the phosphorescence emission is 512.02 nm, 501.14 nm and 562.29 nm, respectively. The highest occupied molecule orbit (HOMO) of complexes 1-3 is mainly occupied by Ir and ppy, and the lowest unoccupied orbit (LUMO) is occupied by ppz ligands π* orbit. Therefore, this transition is referred to as the metal to ppz ligand and ppy ligand to ppz ligand charge transfer (MLCT/LLCT) transition. Moreover, the absorption and emission of these complexes are greatly influenced by ppy and ppz ligands.
聂建航, 王子轩, 贲虹博, 张建坡, 金丽.
[Ir(ppy)2(X- ppz)]+配合物结构和光谱性质的量子理论研究
[J]. 吉林化工学院学报, 2021, 38(11): 5-9.
NIE Jianhang, WANG Zixuan, BEN Hongbo, ZHANG Jianpo, JIN Li.
Theoretical Studies on the Electronic Structures and Spectroscopic Properties for a Series of [Ir(ppy)2(X-ppz)]+ Complexes
. Journal of Jilin Institute of Chemical Technology, 2021, 38(11): 5-9.
