Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 62.

• Articles • Previous Articles     Next Articles

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   

  1. 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.

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: