Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (10): 2297-2302.doi: 10.3866/PKU.WHXB20110938

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Second-Order Nonlinear Optical Property for Transition Metal Complexes with Bis(imino)pyridine

SUN Jian1,2, SUN Xiu-Xin1, SUN Shi-Ling1, QIU Yong-Qing1, LI Chuan-Bi2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
    2. College of Chemistry, Jilin Normal University, Siping 136000, Jilin Province, P. R. China
  • Received:2011-06-14 Revised:2011-07-13 Published:2011-09-27
  • Contact: QIU Yong-Qing, LI Chuan-Bi E-mail:qiuyq466@nenu.edu.cn; ifmc@nenu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20873017) and Natural Science Foundation of Jilin Province, China (20101154).

Abstract: The geometrical structures, electronic spectra, and second-order nonlinear optical (NLO) properties of eight bis(imino)pyridine complexes were calculated and analyzed using density functional theory (DFT) B3LYP method. The results indicate that both the ancillary ligands and the central metal ions affect the polarizabilities of the complexes slightly and the ancillary ligands also influence the second-order NLO coefficients slightly. With an increase in the number of d-orbital electrons, a slight decrease in second-order NLO coefficients (β) was observed. An increase in the metal ion radius within the same family led to an increase in the βtot value of these complexes. When the central metal ion acts as an electronic donor, the transition energy relative to the maximal oscillator strength is smaller and its corresponding βtot value is larger.

Key words: Bis(imino)pyridine metal complex, Geometrical structure, Second-order nonlinear optical property, Electronic spectraum, Density functional theory

MSC2000: 

  • O641