Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (7): 1436.

• Articles • Previous Articles     Next Articles

Computational Study on Nonlinear Optical Properties of Λ-Shaped Molecules with Six-membered Carboatomic Ring of Symmetrical Substituent

LUO Shan-Shan, QIU Yong-Qing*, LIU Chun-Guang, SUN Shi-Ling, WANG Rong-Shun   

  1. Institute of Functional Material Chemisty, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2009-11-18 Online:2010-07-10 Published:2010-07-10
  • Contact: QIU Yong-Qing. E-mail: qiuyq466@nenu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20873017)和长江学者和创新团队发展计划项目(批准号: IRT0714)资助.

Abstract:

Density functional theory(DFT) BHandHLYP at 6-31G* level was employed to optimize the structures of three kinds of Λ-shaped molecules with six-membered carboatomic ring. On the basis of obtaining stable molecular configuration, combined with finite field(FF) method and time-dependent density-functional theory(TD-DFT), the second-order nonlinear optical(NLO) property and molecular electric spectrum were calculated. The results indicate that when the conformation of cyclohexane of inflexion is different, the charge distrbution, the dipole moment, the polarizability, the second-order NLO coefficients and the electric spectrum of molecules are slightly variational. The molecule with benzene of inflexion is different from the molecules with cyclohexane of inflexion, when the substituting group R of branched chain is increscent, the polarizability and second-order NLO coefficient are more explicitly increased.

Key words: Λ-Shaped molecule; Nonlinear optical(NLO) property; Density functional theory

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