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 (beta and gamma). Two five-descriptor models were established to model and predict beta and gamma 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. (c) 2007 Elsevier B.V. All rights reserved.
nonlinear optical responses organic chromophores qspr multilinear regression analysis whim descriptors