Theoretical prediction of the polarity/polarizability parameter π2H

Abstract

Ab initio and DFT calculations on the structure and properties of over 98 molecules are reported. Properties calculated for the molecules are assessed for their ability to correlate and predict experimentally derived values of the polarity/polarizability parameter, π. Using multivariate linear regression and partial least squares methods, four properties stand out as predictors of π: the molecular dipole moment, the polarizability, the CHelpG atomic charges and the frontier molecular orbital energies. These properties correlate π to close to the standard deviation in a previously published fragmental approach. The partial least squares method is shown to result in significantly better predictions for an external validation set.