Calculations of hyperpolarizabilities for para-disubstituted benzenes with the QSPR

作者：Zeng, MD^*; Xu, X; Wang, BF; Wang, BC

来源：Chinese Chemical Letters, 2004, 15(6): 753-756.

• QSPR
• hyperpolarizabilities
• para-disubstituted benzenes
• nonlinear optical properties

A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(beta) of para-disubstituted benzenes with the nonlinear optical properties, and the beta(cal2) calculated by this model accorded better with the experimental values (beta(expt)) compared with the beta(call) calculated at the CPHF/6-3 1G*HHF/STO-3G level of theory, especially whenbeta was big.

• 单位
  华南师范大学