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

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

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 。

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 HF method. 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.