ABINITIO STUDY ON THE STRUCTURE OF DINITROGEN TETROXIDE - IS THERE A D2D CONFORMER

Ab initio calculations at the MP2 level with the 6-31G* and 6-311G* basis sets satisfactorily reproduced the experimental structural and vibrational spectral features of the D2h conformer of dinitrogen tetroxide. Calculations at the same level, however, indicate the D2d 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 D2d structure of dinitrogen tetroxide.