Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (24): 2908-2914.DOI: 10.6023/A1107011 Previous Articles     Next Articles

Full Papers


陈自然1,2, 聂汉1, 李权*,1, 赵可清1   

  1. (1先进功能材料四川省高校重点实验室 四川师范大学化学与材料科学学院 成都 610066)
    (2四川职业技术学院建筑与环境工程系 遂宁 629000)
  • 收稿日期:2011-07-01 修回日期:2011-08-25 出版日期:2011-12-28 发布日期:2011-09-07
  • 通讯作者: 李权
  • 基金资助:


Electronic spectrum and the secord-order nonlinear optical properties of pyrazoline- oxadiazole organic molecules

Chen Ziran1,2; Nie Han1; Li Quan*,1; Zhao Keqing1   

  1. (1 Key Laboratory of Advanced Functional Materials, Sichuan Province Higher Education System|College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
    (2 Department of Architecture and Environment Engineering, Sichuan Vocational and Technical College, Suining 629000)
  • Received:2011-07-01 Revised:2011-08-25 Online:2011-12-28 Published:2011-09-07
  • Contact: Li

Ten pyrazolin-oxadiazole molecules were optimized with density functional theory at B3LYP/6-31+G* level. On the basis of the optimized structure, natural bond orbital charge analysis were carried out, and electronic absorption spectrum and the second-order nonlinear optical properties β0 were calculated with TD-DFT (TDB3LYP/6-31+G*) and FF method (B3LYP/6-31++G**), respectively. The results indicated that these molecules had good nonlinear optical properties with 104 order of magnitude a.u. (10-28 esu) of β0 value. On the basis of A2 molecule, one-sided introduction of group made the maximum absorption wavelength red-shifted, and enlarged their second-order nonlinear optical properties.

Key words: pyrazoline, oxadiazole, electronic absorption spectrum, nonlinear optical property, density functional theory