Molecular SCF calculations for the ground state of some three-membered ring molecules: Cis and trans diaziridine, oxaziridine and the corresponding imminium ions

Abstract

LCAO SCF MO calculations with minimal basis sets of Slater-type orbitals are performed for some three-membered heterocycles. A reinterpretation of the resulting wavefunctions in terms of localized (exclusive) orbitals is employed to show the bending of the ring bonds and to measure the degree of transferability of some groups among chemically different yet related molecules. The electrostatic potentials produced in the neighbouring space by the nuclear and electronic charge distributions are evaluated and employed to indicate the molecular sites most likely subject to electrophilic attack. Some features of the electrostatic potential may be easily related to the entities employed in the usual intuitive description of chemical binding (lone pairs, etc.).