Abstract
Several reaction pathways on the potential energy surface (PES) for the radical-radical reaction of CH3O2 + CN have been investigated theoretically at the CCSD (T)//B3LYP/6-311++G (3df, 3pd) level. The calculations show that the CH3OOCN and CH3OONC are the most stable intermediates. The direct dissociation of CH3OOCN (im2) leading to CH3O + NCO is predominant on the energy surface, and the CH2O + HNCO are expected to be secondary products.
Publisher
Trans Tech Publications, Ltd.