An ab initio topographical investigation on the molecular electrostatic potential of some chemical mutagens

Abstract

A detailed topographical investigation on the molecular electrostatic potentials (MESPs) of different conformers of acetaldehyde, nitrous acid and hydroxylamine has been carried out at the ab initio SCF level using TZ2p, 6-31G* and STO-3G basis sets. In general, large regions of negative potential have been observed. An attempt has been made to correlate these potentials with biological activities of the molecules. Mutagenic and toxicological properties appear to be related to the presence of these large negative zones.