高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (9): 1551.

• 研究论文 • 上一篇    下一篇

水杨醛缩苯胺类席夫碱构象异构体的稳定性及其非线性光学性质的理论研究

蔺彬彬1, 仇永清1, 苏忠民1,2, 孙世玲1, 封继康2   

  1. 1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024;
    2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023
  • 收稿日期:2000-09-15 出版日期:2001-09-24 发布日期:2001-09-24
  • 通讯作者: 苏忠民(1960年出生),男,博士,教授,博士生导师.从事功能材料化学实验与理论和应用量子化学研究.
  • 基金资助:

    国家教育部高等学校骨干教师计划项目资助

Theoretical Study on Stabilization and Nonlinear Optical Properties of Configuration Isomer of Schiff Base of the Condensation of Salicylaldehyde with Aniline

LIN Bin-Bin1, QIU Yong-Qing1, SU Zhong-Min1,2, SUN Shi-Ling1, FENG Ji-Kang2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024;
    2. Institute of Theoretical Chemistry, National Key Laboratory of Theoreticaland Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2000-09-15 Online:2001-09-24 Published:2001-09-24

摘要: 运用量子化学有限场FF/PM3方法,对水杨醛缩苯胺类席夫碱几种异构体稳定构象的能量、结构、非线性光学系数进行了分析,探讨氢键及氢迁移过程对体系稳定性和非线性光学性质的影响.结果表明:水杨醛缩苯胺类席夫碱分子具有较好的二阶非线性光学性质,并可能成为一类良好的光学材料.

关键词: 量子化学计算方法, 水杨醛缩苯胺类席夫碱, 二阶非线性光学

Abstract: The energy, structure and nonlinear optical susceptibilities of stable configuration several isomers of were studied by quantum chemical finite field method and semiempirical method. The effect of hydrogen bond and process of hydrogen transfer on stability of the system and nonlinear optical property was discussed. On the basis of those metioned above, the nonlinear optical susceptibilities obtained in this pater were compared with those oblained by ab initio HFmethod. As a result, the shiff base from condensation between salicylaldehyde and aniline bears a better nonlinear optical property, especially the second nonlinear optical property. This kind of compounds will become possibly a nicer optical material.

Key words: Quantum chemical calculation method, Schiff base from the condensation of salicylaldehyde with amiline, Second nonlinear optics

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