Theoretical Analyses of Solvent Polarity Scales Using Molecular Surface Electrostatic Potentials

ab intio calculations for a group of 59 solvent molecules have been performed at HF/6-31G* level, linear correlation of five polarity scalesETN,π*, Py, SPPandS’of these sol-vents to electrostatic potential quantities calculated on molecular surface,Πandσtot2, have been es-tablished by using multiple regression. Comparisons have also been made between present analyses and those ones derived from correlation the polarity scales to the theoretical thermodynamic re-sults. It follows thatS’should be a good global solvent polarity scale,ETNis not appropriate to be used to describe the polarity of protic solvents, whileπ*andSPPare not good polarity descriptors for the aromatic and polychlorinated solvents.