DFT Studies on Second-order Nonlinear Optical Response of Ir(C^N)2(pic) Complexes

doi:10.1007/s40242-019-8318-z

Abstract

Abstract: Density functional theory(DFT) was employed to calculate the geometrical structures, UV-Vis absorption spectra and second-order nonlinear optical(NLO) properties of a family of iridium(Ⅲ) complexes, which possess of different cyclometallated ligands(C^N) and ancillary ligands[pyridine-2-carboxylate(pic)]. It was found that the mo-dification of the LUMO energy levels was achieved by changing pic ligands and the energy gaps between the HOMO and LUMO were notably increased or decreased. In addition, the degree of conjugation was significantly changed with the substituent groups varied, which led to that the first hyperpolarizability β could be effectively modulated. Through the analysis of time-dependent DFT(TD-DFT) results, we predicted that these studied complexes with π→π^* charge transfer was beneficial to the large second-order NLO properties. Therefore, we hope that these studied iridium(Ⅲ) complexes can be considered as versatile second-order NLO materials.

Key words: Density functional theory, Iridium(III) complex, Second-order nonlinear optical(NLO) property

WANG Huiying, SHEN Zhaobin, YE Jinting, WANG Hongqiang, QIU Yongqing. DFT Studies on Second-order Nonlinear Optical Response of Ir(C^N)₂(pic) Complexes[J]. Chemical Research in Chinese Universities, 2019, 35(2): 333-339.

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DFT Studies on Second-order Nonlinear Optical Response of Ir(C^N)₂(pic) Complexes

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