Experimental and theoretical study of the vibrational spectra of the 3,3,6,6,9,9-hexamethyl-1,4,7-cyclononatriperoxane molecule

Experimental and theoretical studies of the title molecule were carried out to analyse its preferential conformation according to the usual energetic criteria and also examine its IR and Raman spectra, Molecular orbital calcu lations were performed via the semiempirical AM1 and PM3 methods and ab ini tio calculations were performed employing the 6-311G(d,p) basis set. Raman and IR spectral data were assigned by comparison with calculated theoretica l values, potential energy distribution in terms of displacement internal c oordinates and by comparison with Literature values. Copyright (C) 1999 Joh n Whey & Sons, Ltd.