Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (02): 302-308.doi: 10.3866/PKU.WHXB20110223

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Spectra and Nonlinear Optical Properties of 8-Hydroxyquinolinolate-Ag (Pt) Metal Complexes

WEI Hang, ZHANG Rong-Hong, YUAN Bo, YANG Fan, LI Quan, ZHAO Ke-Qing   

  1. Key Laboratory of Advanced Functional Materials, Sichuan Province Higher Education System, College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China
  • Received:2010-07-23 Revised:2010-11-15 Published:2011-01-25
  • Contact: LI Quan E-mail:liquan6688@163.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50973076), Science and Technology Plan of Sichuan Province, China (2010JY0041), and Science Research Fund of Sichuan Normal University, China (09ZDL03).

Abstract:

Density functional theory with the B3LYP level was used to investigate the nonlinear optical properties of 8-hydroxyquinolinolate (Ag, Pt)(AgQ, PtQ2) metal complexes and their derivatives. The introduction of substituents resulted in considerable red shifts for the highest absorption wavelength of the Pt complexes. The lowest energy excitation absorption mainly consisted of d→π* and π→π* excitations from the highest occupied molecular orbital (HOMO) to the lowest unoccupied molecular orbital (LUMO). Metal to ligand charge-transfer (MLCT) and ligand to ligand charge-transfer (LLCT) were mainly involved. Adulteration with the transition metals Pt and Ag resulted in a significant increase in the third-order nonlinear optical coefficient γ of 8-hydroxyquinolinolate. The introduction of ―Ph, ―PhOCH3, ―PhF2, and ―PhF5 further improved the γ value of the 8-hydroxyquinolinolate metal complexes. The gradient of the γ value increased with an increase in the electron-donating ability of the introduced substituent. This gradient was lower for substituent with a higher electron-accepting ability.

Key words: Density functional theory, 8-Hydroxyquinolinolate, Metal complexes, Nonlinear optical property, Electronic spectrum

MSC2000: 

  • O641