The electronic structure of N₂O₄. II. The 'π-only' structure

Abstract

Molecular orbital studies for the "π-only" electronic structure for N₂O₄ are presented. They indicate that such a structure is unsatisfactory because it (i) implies a paramagnetic ground state for the molecule, (ii) predicts incorrect trends in NO bond lengths, strengths, and ONO angles, and (iii) is of considerably higher energy than an alternative structure previously described. It also would seem to imply a non-planar conformation for the molecule.