An Investigation of the Structures, Vibrational Spectra, and Relative Energetics of CH3COBrO3 Isomers

Abstract

The structures, vibrational spectra, and relative energetics of CH3COBrO3 isomers have been examined using the B3LYP method in conjunction with different basis sets. The CH3COOBrO2 structural form is found to possess the lowest energy with an estimated heat of formation of −38.2 kcal mol-1, at 0 K, as determined from G2MP2 theory. The next lowest energy structural form is CH3COOOOBr, which lies 7.7 kcal mol-1 above CH3COOBrO2. The isomeric forms possessing higher energies are CH3COOOBrO and CH3COBrO3. We have examined the implication of the formation of CH3COBrO3 isomers from the atmospheric cross-reactions of the acetylperoxy (CH3COO2) and bromine monoxide (BrO) radicals and determined the possible dissociation products of the most likely CH3COBrO3 isomers.