Ab initio study on the structure of dinitrogen tetroxide: is there a D2d conformer?

Abstract

Ab initio calculations at the MP2 level with the 6-31G * and 6-311G * basis set satisfactorily reproduced the experimental structural and vibrational spectral features of the D 2h conformer of dinitrogen tetroxide. Calculations at the same level, however, indicate the D 2d conformation of this molecule is a transition state for the torsional motion around the N-N bond. Therefore, the previously observed matrix infrared spectral features should not be attributed to the D 2d structure of dinitrogen tetroxide