【摘 要】
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A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) ofpara-disubstituted benzenes with the nonli
【出 处】
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Chinese Chemical Letters
论文部分内容阅读
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.
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 the βcall calculated at the CPHF / 6-31G * // HF / STO-3G level of theory, especially when β was big.
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