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.
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