AN AB-INITIO TOPOGRAPHICAL INVESTIGATION ON THE MOLECULAR ELECTROSTATIC POTENTIAL OF SOME CHEMICAL MUTAGENS

A detailed topographical investigation on the molecular electrostatic potentials (MESPs) of different conformers of acetaldehyde, nitrous ac id and hydroxylamine has been carried out at the ab initio SCF level u sing TZ2p, 6-31G and STO-3G basis sets, In general, large regions of negative potential have been observed. An attempt has been made to cor relate these potentials with biological activities of the molecules. M utagenic and toxicological properties appear to be related to the pres ence of these large negative zones.