Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (03): 555-560.doi: 10.3866/PKU.WHXB201112212

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Structures and Nonlinear Optical Properties of the Alkalides M+aza222M′- (M, M′=Li, Na, K)

FAN Li-Tao, LI Ying, WU Di, LI Zhi-Ru, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China
  • Received:2011-10-12 Revised:2011-12-11 Published:2012-02-23
  • Contact: WU Di E-mail:wud@mail.jlu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21043003, 21173095).

Abstract: Using density functional theory with the B3LYP functional, the optimized structures of the organic alkalides M+ aza222M′- (M, M′ =Li, Na, K, and aza222=Azacryptand[2.2.2]) were calculated. The nonlinear optical (NLO) properties of these species were calculated by the BHandHLYP method. The results indicate that the M+aza222M′- alkalides exhibit very large first hyperpolarizabilities (β0) up to 1.0×106 a.u. (for M=Li, M′ =K). Both the first hyperpolarizabilities and the M-M′ distances of M+aza222M′- were found to depend on the atomic number of the alkali metal atom M(M′). By comparing the β0 values of various organic alkalides, aza222 was found to be preferable to the previously investigated complexants in enhancing the first hyperpolarizabilities of alkalides.

Key words: Density functional theory, Nonlinear optics, Alkalide, First hyperpolarizability, Cryptand complexant

MSC2000: 

  • O641