Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (05): 523-528. Previous Articles     Next Articles

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  1. (东北师范大学化学学院 功能材料化学研究所 长春 130024)
  • 投稿日期:2010-07-17 修回日期:2010-10-10 发布日期:2010-11-11
  • 通讯作者: 仇永清
  • 基金资助:


Density Functional Theory Study on Structure and Second-order Nonlinear Optical Coefficients of Compounds Involving Carborane Bridges with Thiophen

LI Xue, SUN Shi-Ling, MA Na-Na, FAN Min, CHOU Yong-Qing, FU Qiang   

  1. (Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024)
  • Received:2010-07-17 Revised:2010-10-10 Published:2010-11-11
  • Contact: Qiu Yong-Qing

The nonlinear optical (NLO) properties of seven compounds using carborane and benzene rings as the bridging groups were investigated at the density functional theory (DFT) B3LYP method. The results indicate that a larger size bridging groups would be helpful in enhancing the polarizability. Electron delocalization of bridging group has an important influence on the second-order NLO coefficients as well as the molecular geometry, and the charge transfer has a greater contribution to the NLO properties. Moreover, from the analysis of electronic spectrum and the corresponding molecular orbit composition, it illustrates that the carborane can be not only the bridge for electron transmission, but also the electron withdrawing group.

Key words: carborane, electronic spectrum, NLO property, DFT