化学学报 ›› 2011, Vol. 69 ›› Issue (24): 2908-2914.DOI: 10.6023/A1107011 上一篇    下一篇

研究论文

吡唑啉-噁二唑类有机分子的电子光谱和二阶非线性光学性质

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 E-mail:liquan6688@163.com
  • 基金资助:

    国家自然科学基金;四川省科技计划项目

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 E-mail:liquan6688@163.com

使用密度泛函理论在B3LYP/6-31+G*水平上对吡唑啉-噁二唑类(A1~A10) 10个分子进行几何构型优化, 在此基础上进行自然界轨道电荷分析, 采用TD-DFT (TDB3LYP/6-31+G*)计算电子吸收光谱, 有限场FF方法(B3LYP/6-31++G**)计算二阶非线性光学性质b0. 计算结果表明, 此类分子的b0值为104数量级个原子单位(10-28 esu), 具有良好的非线性光学性能. 在A2分子的单侧引入基团均使最大吸收波长红移, 增大分子的二阶非线性光学性质.

关键词: 吡唑啉, 噁二唑, 电子吸收光谱, 非线性光学性质, 密度泛函理论

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