A comparison between two polarizability parameters in chemical--biological interactions

Abstract

The polarizability of a molecule, an important physical property, is currently attracting our attention particularly in the area of QSAR (quantitative structure-activity relationships) for chemical-biological interactions. Our primary focus in the present study has been upon the computational aspects by using NVE (sum of the valence electrons) as a means for estimating polarizability, we have been surprised at its utility. In this report we demonstrate how NVE can be related to the calculated polarizability from a variety of efforts to better understand the subject. A comparison between the use of two polarizability parameters, that is, NVE and CMR (calculated molar refractivity) in the formulation of QSAR for chemical-biological interactions has been also discussed.