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.