A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) ofpara-disubstituted benzenes with the nonlinear optical properties, and the βca12 calculated by this...A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) ofpara-disubstituted benzenes with the nonlinear optical properties, and the βca12 calculated by this model accorded better with the experimental values (βexpt) compared with theβcall calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially whenβ was big.展开更多
Forty para-disubstituted benzylidene-aniline derivatives were synthesized,and their second harmonic generation(SHG)efficiency was measured by the Kurtz powder technique.The effect of the electronic property and the po...Forty para-disubstituted benzylidene-aniline derivatives were synthesized,and their second harmonic generation(SHG)efficiency was measured by the Kurtz powder technique.The effect of the electronic property and the position of the substituents on powder SHG efficiency was studied.展开更多
文摘A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) ofpara-disubstituted benzenes with the nonlinear optical properties, and the βca12 calculated by this model accorded better with the experimental values (βexpt) compared with theβcall calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially whenβ was big.
文摘Forty para-disubstituted benzylidene-aniline derivatives were synthesized,and their second harmonic generation(SHG)efficiency was measured by the Kurtz powder technique.The effect of the electronic property and the position of the substituents on powder SHG efficiency was studied.
