β-二酮环金属铂配合物的电子光谱和非线性光学性质的理论研究

高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 62.

β-二酮环金属铂配合物的电子光谱和非线性光学性质的理论研究

陈俊蓉, 李权, 赵可清

四川师范大学化学与材料科学学院, 先进功能材料四川省高校重点实验室, 成都 610066

收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
通讯作者: 李权, 男, 博士, 教授, 主要从事研究方向. E-mail: liquan6688@163.com
基金资助:
国家自然科学基金(批准号: 50811140156), 四川省教育厅自然科学基金(批准号: 07ZA093)和四川师范大学科研创新团队研究基金(批准号: 025156)资助项目.

Theoretical Studies on Electronic Spectra and Nonlinear Optical Properties of Cyclometalated Platinum Complexes with β-Diketonate Ancillary Ligands

CHEN Jun-Rong, LI Quan*, ZHAO Ke-Qing

College of Chemistry and Material Science, Sichuan Normal University, Key Laboratory of Advanced Functional Materials, Sichuan Province Higher Education System Sichuan, Chengdu 610066, China

Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
Contact: LI Quan. E-mail: liquan6688@163.com
Supported by:
国家自然科学基金(批准号: 50811140156), 四川省教育厅自然科学基金(批准号: 07ZA093)和四川师范大学科研创新团队研究基金(批准号: 025156)资助项目.

摘要/Abstract

摘要：

采用密度泛函理论, 对磷光材料β-二酮环金属铂配合物的电子吸收光谱和二阶与三阶非线性光学性质进行理论计算研究. 计算结果表明, 基态到第一激发态的跃迁全部来源于配体到配体和金属到配体的混合跃迁. 此类配合物具有较好的非线性光学性质, 产生二阶非线性光学性质的主要原因是左边配体间的π-π*跃迁, 产生三阶非线性光学性质的主要原因则是金属Pt原子到2,4-戊二酮上的d-π*电荷跃迁, 同时左边配体间的π-π*的跃迁也有重要影响.

关键词: β-二酮环金属铂配合物; 电子光谱; 非线性光学性质; 密度泛函理论

Abstract:

DFT study on the electronic absorption spectra, second-order and third-order nonlinear optical properties of important phosphorescent materials: cyclometalated platinum complexes with β-Diketonate ancillary ligands are performed on Gaussian 03 package. Analysis on the frontier orbital of ground states shows that the electronic transition from the ground state to the first excited state are LLCT and MLCT transition. These complexes display good nonlinear optical properties. The predominant for second-order nonlinear optical properties is the charge transfer with π-π* character occurring between the left ligands. The third-order nonlinear optical properties is main determind by the charge transfer with d-π* character from metal Pt atom to β-Diketonate ancillary ligands, in addition, the transition between the left ligands is also play an important role.

Key words: Cyclometalated platinum complexes with β-Diketonate ancillary ligand; Electronic spectrum; Nonlinear optical property; Density functional theory

TrendMD:

陈俊蓉, 李权, 赵可清. β-二酮环金属铂配合物的电子光谱和非线性光学性质的理论研究. 高等学校化学学报, 2009, 30(11(1)): 62.

CHEN Jun-Rong, LI Quan*, ZHAO Ke-Qing. Theoretical Studies on Electronic Spectra and Nonlinear Optical Properties of Cyclometalated Platinum Complexes with β-Diketonate Ancillary Ligands. Chem. J. Chinese Universities, 2009, 30(11(1)): 62.

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