3D-QSPR modeling and prediction of nonlinear optical responses of organic chromophores

The three-dimensional quantitative structure–property relationships (3D-QSPR) were studied between descriptors representing the molecular structures and the nonlinear optical responses of organic chromopores, second and third harmonics (β and γ). Two five-descriptor models were established to model and predict β and γ with R of 0.943 and 0.963, respectively. The stabilities of the proposed models were validated using leave-one-out cross-validation and randomization experiments. The descriptors involved in these models were calculated alone from the chemical structures of chromophores.