Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (22): 2665-2672. Previous Articles     Next Articles

Full Papers

C^N^NPt(II)及N^C^NPt(II)配合物二阶非线性光学性质的DFT研究

刘艳,孙世玲,孙秀欣,刘春光,仇永清*   

  1. (东北师范大学化学学院 功能材料化学研究所 长春 130024)
  • 投稿日期:2011-05-09 修回日期:2011-07-15 发布日期:2011-07-20
  • 通讯作者: 仇永清 E-mail:qiuyq466@nenu.edu.cn
  • 基金资助:

    自然科学基金;吉林省自然科学基金

DFT Study on Second-order Nonlinear Optical Properties of C^N^NPt(II) and N^C^NPt(II) Complexes

LIU Yan, SUN Shi-Ling, SUN Xiu-Xin, LIU Chun-Guang, CHOU Yong-Qing   

  1. (Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024)
  • Received:2011-05-09 Revised:2011-07-15 Published:2011-07-20
  • Contact: Qiu Yong-Qing E-mail:qiuyq466@nenu.edu.cn

Density functional theory (DFT) with the BHandHLYP functional was employed to investigate the polarizability and second-order nonlinear optical (NLO) coefficients of C^N^N ligands, C^N^NPt(II) (C^N^N=6-phenyl-2,2-bipyridines) and N^C^NPt(II) (N^C^N=1,3-di(2-pyridyl)-benzene) complexes. The calculations indicate that the second-order NLO coefficients of complexes are enhanced significantly and the β value of complex 2b is about 11 times as large as that of ligand Lb. In addition, the second-order NLO coefficients of complexes are also enhanced by increasing the conjugation of ancillary ligands and the electron-withdrawing ability of substituents. The electronic spectra of complexes were analyzed by the time-dependent density function theory (TD-BHandHLYP) method. The results show that the experimental absorption spectra are well reproduced by the theoretical data. The maximum absorptions of C^N^NPt(II) and N^C^NPt(II) complexes are assigned to different kinds of electronic transitions. And the substituents have larger effects on the maximum absorptions of N^C^NPt(II) complexes, while less effects on that of C^N^NPt(II) complexes.

Key words: Pt(II) complex, electronic spectra, second-order NLO coefficients, DFT