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

doi:10.1007/s40242-019-8318-z

高等学校化学研究 ›› 2019, Vol. 35 ›› Issue (2): 333-339.doi: 10.1007/s40242-019-8318-z

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

WANG Huiying¹, SHEN Zhaobin², YE Jinting¹, WANG Hongqiang¹, QIU Yongqing¹

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
2. Beijing Guohuan Environmental Technology Co., Ltd., Beijing 100029, P. R. China

收稿日期:2018-09-28 修回日期:2018-12-03 出版日期:2019-04-01 发布日期:2019-04-30
通讯作者: QIU Yongqing E-mail:qiuyq466@nenu.edu.cn
基金资助:
Supported by the "12th Five-year" Science and Technology Research Project of the Education Department of Jilin Province, China(No.[2016] 494) and the National Natural Science Foundation of China(No.21173035).

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

WANG Huiying¹, SHEN Zhaobin², YE Jinting¹, WANG Hongqiang¹, QIU Yongqing¹

1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
2. Beijing Guohuan Environmental Technology Co., Ltd., Beijing 100029, P. R. China

Received:2018-09-28 Revised:2018-12-03 Online:2019-04-01 Published:2019-04-30
Contact: QIU Yongqing E-mail:qiuyq466@nenu.edu.cn
Supported by:
Supported by the "12th Five-year" Science and Technology Research Project of the Education Department of Jilin Province, China(No.[2016] 494) and the National Natural Science Foundation of China(No.21173035).

摘要/Abstract

摘要： 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.

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

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]. 高等学校化学研究, 2019, 35(2): 333-339.

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

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

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