A "critical" appraisal of electrostatic charge models for molecules

11Citations
Citations of this article
8Readers
Mendeley users who have this article in their library.
Get full text

Abstract

The conventional electrostatic charge models (PD-AC) are constructed so as to reproduce the molecular electrostatic potential (MESP) on and beyond the van der Waals' (vdW) surface. The MESP distribution has recently [S R Gadre, S A Kulkarni and I H Shrivastava (1992)J. Chem. Phys. 96 5253] been shown to exhibit rich topographical features. With this in view, a detailed topographical comparison of the MESP derived from the charge models, with the respective ab initio (MO) ones is taken up for water, hydrogen sulphide, methane and benzene molecules as test cases. It is shown that the point charge models have a fundamental lacuna, viz. they fail to mimic the essential topographical features of MESP. A new model incorporating a small number of floating spherical Gaussians is shown to restore all the critical features of the molecules under study. A comparative study of the standard deviations of MESP derived from charge models on scaled vdW surfaces further reveals that the present model leads to a better representation of ab initio MESP. © 1994 Indian Academy of Sciences.

Cite

CITATION STYLE

APA

Gadre, S. R., Pundlik, S. S., & Shrivastava, I. H. (1994). A “critical” appraisal of electrostatic charge models for molecules. Proceedings of the Indian Academy of Sciences - Chemical Sciences, 106(2), 303–314. https://doi.org/10.1007/BF02840752

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free