Modified Proximity Criteria for the Analysis of the Solvation of a Polyfunctional Solute

Abstract

The proximity criterion of Mehrotra and Beveridge, that divides the region around a solute into the Voronot polyhedra defined by the solute atoms, has been modified to use the radical planes based on the solute atom Van der Waals spheres, as suggested by Gellatly and Finney, or on the interaction strength of the atom with the solvent. A comparison of these promiximity criteria is given using the aqueous hydraton of trans N-methyl acetamide.

Key Words:

• Proximity criterion
• hydration
• Voronoi polyhedra