Prediction of nonlinear optical responses of organic compounds

The nonlinear optical quantities, second and third harmonics (beta and gamm a), were predicted using a quantitative structure-property relationship (QS PR) approach. Molecular orbital ab initio calculations were applied to gene rate easily accessible variables to be used in the partial least-squares an alysis. Simplified equations are presented that could be used to predict th e experimental beta and gamma responses, prior to further investigations of potentially interesting molecules for use in optical materials.