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.

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

South China Normal University; South China Agricultural University