Ab initio quantum chemical studies of the formaldiminoxy (CH2NO) radical: 2. Dissociation reactions

Following the theoretical work on the isomerization reactions of the formal diminoxy (CH2NO) radical, this paper reports the results of the ab initio q uantum chemical study of the decomposition reactions of the various isomers , using the Gaussian-2 (G2), CASSCF, CASPT2, and QCISD(T) methods and basis sets that range from cc-pVDZ and cc-pVTZ to the 6-311 + G(3df,2p) of G2. A total of 24 dissociation reactions of 11 isomers and their rotamers have b een investigated. The lowest energy reactions occur for molecules with a NC O-chain backbone, which yield HCN, HNC, OH, NH2, CO, HNCO, and H as primary products. The reaction that could compete with the above is the CH bond fi ssion in CH2NO, giving H + HCNO as products.