Experimental and theoretical studies of the vibrational spectra of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane

Spectroscopic and theoretical studies of 3,3,6,6-tetramethyl-1,2,4,5-tetrox ane are presented. Molecular dynamics calculations were performed to scan t he conformational space of the molecule. Density functional calculations we re carried out on the stable conformers to obtain a better description of m olecular geometries and total energy differences. Raman and IR spectra were recorded and assigned by comparison with harmonic vibrational wavenumbers obtained within the density functional framework and with current literatur e values. Copyright (C) 1999 John Wikey & Sons, Ltd.