Ammonia oxide. II. Bonding and calculated properties

Abstract

An ab initio wavefunction has been used to calculate the localized molecular orbitals, Mulliken population analysis, one-electron properties and e.s.c.a. chemical shifts for the hypothetical molecule, ammonia oxide. Interpretation of these results, particularly when compared with those for ammonia, has allowed some insight to be gained into the electronic structure of the molecule. Calculated properties for the stable tautomeric structure, hydroxylamine, are also reported. It is hoped that the calculations reported in this paper will stimulate experimentalists in attempts to isolate ammonia oxide.