TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups

doi:10.1007/s40242-013-2138-3

Abstract

Abstract:

The molecular structures of the ground and the lowest triplet states for a series of Pt(II) complexes PtLCl(1)[L=6-(2-hydroxyphenyl)-2,2′-bipyridine], Pt(pp)₂[pp=2-(2-hydroxyphenyl)pyridine](2), PtbpyCl₂(bpy=2,2′- bipyridine)(3), and the free tridentate L ligand(4) were optimized by the density functional theory B3LYP and UB3LYP methods, respectively. On the basis of optimized geometries, the spectral properties were investigated with time-dependent density functional theory(TD-DFT). In comparison with those of complexes 2 and 3, the more rigid structure of complex 1 together with its low rate of the radiationless decay via nonemissive d-d state leads to higher photoluminescence quantum efficiency. And the phosphorescence quantum efficiency of complex 1 can be easily controlled by modifying auxiliary ligands. The introduction of fluorine ligand into complexes can effectively increase the radiation transition rate and decrease the radiationless d-d transition rate, and as a result, a novel complex PtLF(5) might be a good phosphorescent material suitable for organic electronic devices.

Key words: Pt(II) complex, Time-dependent density functional theory(TD-DFT), Optoelectronic property

ZHAO Shan-shan, SHI Li-li, SU Zhong-min, GENG Yun, ZHAO Liang. TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups[J]. Chemical Research in Chinese Universities, 2013, 29(2): 361-365.

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