Chin. J. Org. Chem. ›› 2008, Vol. 28 ›› Issue (06): 1050-1054. Previous Articles     Next Articles

Original Articles

对苯二甲酸二苯酯类液晶化合物光谱和二阶非线性光学性质的理论研究

陈先凯,陈俊蓉,李权*,赵可清   

  1. (四川师范大学化学与材料科学学院 成都 610066)
  • 收稿日期:2007-11-07 修回日期:2007-12-20 发布日期:2008-06-26
  • 通讯作者: 李权

Theoretical Study on Spectra and Second-Order Nonlinear Optical Properties of Liquid Crystal Compound Diphenyl Terephthalates

CHEN Xian-Kai, CHEN Jun-Rong, LI Quan*, ZHAO Ke-Qing   

  1. (College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
  • Received:2007-11-07 Revised:2007-12-20 Published:2008-06-26
  • Contact: LI Quan

Theoretical study on diphenyl terephthalate molecules has been carried out at B3LYP/6-31+G* level to obtain optimized equilibrium structures, vibrational spectra, electronic spectra and nonlinear optical proper-ties. The effects of 4-substituting terminal groups on the spectra and nonlinear optical properties have been discussed. The results show that the introduction of 4-substituting terminal groups has little effect on the structure. The length of alkyl chains has little effect on the vibrational spectra. The introduction of CN makes C=O stretching vibration frequencies blue-shifted 9 cm-1. The first excited state electronic transition energy has been calculated using time-dependent density functional theory. The results show that the largest absorption spectra of the title compounds were obtained from the p→p* electron transition from the highest occupied molecular orbital to the lowest unoccupied molecular orbital, and λmax was obtained in 313~375 nm, belonging to the UV absorption area. The introduction of a strong electron-donor group results in enlarging the second-order nonlinear optical proper-ties.

Key words: density functional theory, electronic spectra, second-order nonlinear optical property, diphenyl terephthalate