Representation of C60 Solubilities in Terms of Computed Molecular Surface Electrostatic Potentials and Areas

Abstract

We show that the solubilities of C{sub 60} in a variety of organic solvents can be represented analytically in terms of surface areas and statistically based quantities obtained from the electrostatic potentials calculated on the solvent molecular surfaces. This relationship, plus the surface potential computed for C{sub 60} itself, confirms that solubility is promoted by large solvent molecules and by moderately attractive interactions that are relatively balanced between positive and negative regions on the solute and solvent molecular surfaces. 22 refs., 1 fig., 1 tab.