On the Novel Quantitative Structure-Activity Relationships (QSAR) Descriptors σs° and μ² /α Deduced from the Modified Lennard-Jones 12, 6 Potentials

Abstract

From the evaluation, of the force constant derived from the modified Lennard-Jones 12, 6 potential, the substituent entropy constant σs° has been deduced and revealed to be an effective descriptor representing both attractive (in other words, dispersion) and repulsive forces. Furthermore, for polar molecules, an additional descriptor ² /α was proved to be a reasonable one representing both induction and orientation forces. These two kinds of quantitative structure -activity relationships (QSAR) descriptors are applied to many substituted methane and benzene derivatives and shown to be useful.