Normal coordinate and rotational barrier calculations on 1,2-dihydroxybenzene

Abstract

The infrared and Raman spectra of solid catechol were obtained and a new assignment of the observed frequencies is proposed on the basis of depolarization ratios measured from aqueous solution, force field and normal coordinate calculations, factor group analysis and previously reported data. In addition, a conformational study involving rotational barrier calculations was performed by using the AM1 semi-empirical method in order to establish the minimum energy geometry. The MNDO force field at this point was scaled and a good description of the vibrational specta was obtained.