几种席夫碱化合物的室温固相合成及二阶非线性光学性质的理论计算

Room temperature solid phase synthesis and study on second-order nonlinear optical property of some Schiff base compounds

以对乙酰苯胺和6种单取代基苯甲醛为原料,通过室温固相反应合成了6个席夫碱类化合物,用元素分析1、HNMR确定了产物的结构,并对产物做了定性SHG响应以及固体紫外反射光谱的测试。利用密度泛函理论的B3LYP方法,在6-31G水平上对6种化合物进行几何结构优化,在获得稳定构型的基础上,用TDHF/6-31G方法计算了它们的分子二阶非线性光学系数β值。

Six Schiff bases were synthesized via condensation of 1-（4-aminophenyl）ethanone and substituted benzaldehyde through a solid phase reaction at normal temperature.The structure of the title compounds was characterized by elemental analysis and 1HNMR spectroscopy.Three powder samples showed obvious second harmonic generation（SHG）.The geometric structures of these six Schiff base compounds were optimized with the B3LYP/6-31G method based on the density functional theory,and the second-order nonlinear optical coefficients（β） were calculated by the TDHF/6-31G method.