Original scientific paper

Molecular Surfaces, van der Waals Radii and Electrostatic Potentials in Relation to Noncovalent Interactions

Jane S. Murray ; Department of Chemistry, University of New Orleans, New Orleans, LA 71048, USA
Peter Politzer ; Department of Chemistry, Cleveland State University, Cleveland, OH 44115, USA

Abstract

We investigate two questions relating to the use of electrostatic potentials in interpreting and predicting noncovalent interactions. First, is the molecular surface defined by the 0.001 au contour of the
electronic density a reasonable one, in terms of its relationship to the van der Waals radii of the component atoms? Second, how does the electrostatic potential vary with distance in different directions from
the nuclei of covalently-bonded atoms? We address these questions computationally, at the density functional B3PW91/6-31G(d,p) level.

Keywords

molecular electrostatic potential; isodensity molecular surface; distance-dependence of electrostatic potential; van der Waals radii

Hrčak ID:

38643

URI

https://hrcak.srce.hr/38643

Publication date:

30.6.2009.

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