A comparison between two polarizability parameters in chemical--biological interactions.
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.
Verma
Rajeshwar P
RP
Department of Chemistry, Pomona College, Claremont, CA 91711, USA. rverma@pomona.edu <rverma@pomona.edu>
Hansch
Corwin
C
D003198:Computer Simulation; D004583:Electrons; D008956:Models, Chemical; D008962:Models, Theoretical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship