Linear and nonlinear quantitative structure-property relationships modeling of charge-transfer complex formation of organic donors with iodine and iodine monochloride using partial least squares and radial basis function-partial least squares

Using the formation constants of 74 charge-transfer complexes in which iodine and iodine monochloride act as acceptors, quantitative structure-property relationships models were developed for predicting these constants for the first time. The procedure was based on reducing a large number of the descriptors based on the variable importance in projection and subsequent selection by stepwise regression and genetic algorithm. The most important variables influencing the charge-transfer interactions were identified and interpreted. Models were obtained by linear methods of multiple linear regression and partial least squares regression and the nonlinear method of radial basis function-partial least squares. The best predictions were obtained with the Gaussian radial basis function with sigma = 0.9 and LV = 10. The obtained results confirm the capability of the proposed approach to give predictive models for K (CT).