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
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.
