Theoretical Investigation of Product Channels in the CH₃O₂ Plus CN Reaction

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.

• Periodical: Applied Mechanics and Materials (Volumes 380-384)
• Pages: 4307-4310
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.380-384.4307
• Online since: August 2013
• Authors: Tian Cheng Xiang, Hong Yan Si
• Keywords: CH₃O₂ Radical, CN Radical, Reaction Mechanism

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