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Detailed Mechanism of Reaction between CH 3 and NO A Theoretical Study

An accurate composite method, namely CBS-QB3, was performed to explore the detailed mechanism for the CH3 + NO reaction, in which the addition of CH3 to N site of NO can proceed through one accessible pathway, then, go to many directions. Competitively, the barrierless association of those two radicals is the most feasible pathway to form the adduct CH3NO which then leads to six main products: P1 (NH3 + CO), P2 (H2 + HNCO), P3 (H2O+ NCH), P4 (H2O+ CNH), P5 (H2 + NCOH) and P6 (NH2 + HCO) via 12 intermediates and 20 transition state. The NH3 + CO (P1) and NCOH + H2 (P6) channels were found to be the most and the least thermodynamically favorable products, respectively. Kinetically, H2O + NCH (P3) is expected to the most feasible pathway due to its low barrier height (within 12kcal/mol to 50kcal/mol) in comparison with other product channels. It is suggested that this mechanism should be used as a framework for detailed kinetic analysis in an attempt to improve the existing detailed kinetic mechanism for fuel combustion.