Molecular Electrostatic Potentials: Significance and Applications

The most extensive use of computed molecular electrostatic potentials has been in relation to reactive behavior. Nucleophilic portions of each molecule would interact favorably with the regions of most positive electrostatic potential on the other, especially the surface local maxima. Molecular electrostatic potentials have been extensively used in biochemistry and pharmacology to identify characteristic patterns of positive and negative potentials that either promote or inhibit particular types of biological activities. Comparisons of the computed electrostatic potentials of a series of variously halogenated dibenzo-p-dioxins plus some related molecules revealed a pattern. The use of the electrostatic potential computed over a molecular surface to interpret and predict the molecule's reactive behavior is well known. The fundamental nature of atomic and molecular electrostatic potentials follows directly from the Schrodinger equation, which describes nuclear-nuclear, nuclear-electronic, and electronic-electronic interactions as purely Coulombic.