AB-INITIO STUDY OF THE MOLECULAR ELECTROSTATIC POTENTIAL OF MONOCYCLIC AND BICYCLIC AZINES

An ab initio SCF MO study of the molecular electrostatic potential was performed on a series of monocyclic and bicyclic azines. Connections between the chemical reactivity of the azines and the molecular electr ostatic potential were explored. Good correlations between the minima of the electrostatic potential, at the distance of the nitrogen van de r Waals radius and at the position of the nitrogen nucleus, and the az ines experimental basicity were found.