Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (10): 2320.doi: 10.7503/cjcu20120002

• Physical Chemistry • Previous Articles     Next Articles

Theoretical Investigation on the First Hyperpolarizabilities of M+@H6Aza222M'-·2MeNH2(M,M'=Li,Na,K) Alkalides

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 130021, China
  • Received:2012-01-04 Online:2012-10-10 Published:2012-09-12
  • Contact: Di Wu E-mail:wud@jlu.edu.cn

Abstract:

The nine optimized structures of the organic M+@H6Aza222M'-·2MeNH2(M, M'=Li, Na, K) alkalides with real frequencies were obtained via the density functional theory (DFT) with the B3LYP functio-nal and the 6-31G basis set. It was found that the inside M atom showed a tendency to move towards one side of the H6Aza222 cage with decreasing atomic number. The BHandHLYP method was employed to calculate the nonlinear optical (NLO) properties of these species. The results show that the M+@H6Aza222M'-·2MeNH2 alkalides exhibit dramatically large value of first hyperpolarizabilities(β0), and the largest value of β0 is 1280342 a.u. for the Na+@H6Aza222K-·2MeNH2 species. In addition, we also found that the first hyperpolarizabilities of M+@H6Aza222M'-·2MeNH2 increased with the increasing atomic number of alkali metal atom (M') which resided outside the H6Aza222 complexant.

Key words: Alkalide, Density functional theory, First hyperpolarizability

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