Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (1): 94.

• Articles • Previous Articles     Next Articles

Theoretical Study on the Polarizability and the Second Hyperpolarizability of Benzo-bisdithiazolyl Dimer Radical

DU Yan-Qing1, QIU Yong-Qing1*, SUN Shi-Ling1, SUN Xiao-Na1, SU Zhong-Min1, WANG Rong-Shun1, LI Juan2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Department of Computer Applied Engineering, Daqing Vocational College, Daqing 163254, China
  • Received:2009-05-08 Online:2010-01-10 Published:2010-01-10
  • 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”(批准号: IRT0714)资助.

Abstract:

The quantum chemistry UMP2/6-31G(d,p) method was used to optimize the structure of benzo-bisdithiazolyl dimer radical. Furthermore, the DFT UB3LYP/6-31G(d,p) approach was adopted to calculate the polarizability and the second hyperpolarizability of the five pointes of radical in which the interplanar distance was enlarged and shorten by a step of 0.05 nm. According to UMP2 calculations, the radical with singlet state is the stable one. For the vertical-stacking radical, the polarizabilities of the radical with singlet and triplet state increase with increasing the interplanar distance, while only the second hyperpolarizabilities of the radical with triplet state increases with increasing the interplanar distance. For the shifted-stacking radical, the polarizability of the radical with singlet decreases with increasing the interplanar distance, the absolute value of the second hyperpolarizability increases with increasing the interplanar distance for the radical with triplet shifted-stacking radical.

Key words: Benzo-bisdithiazolyl dimer radical; Second hyperpolarizability; Interplanar distance

TrendMD: