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The mechanism, thermochemistry and kinetics of the addition and hydrogen-atom abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene were investigated by ab initio calculations. The poten­tial energy surface (PES) of the reactions were calculated by single point cal­cul­ations at the CCSD(T)/6-311++G(3df,2p) level based on geometries at the B3LYP/6-311++G(3df,2p) level. The rate constants of various product chan­nels were estimated by the variational transition state theory (VTST) and are discussed for the seven reactions in the temperature range of 300–2000 K and at 101325 Pa pressure. The calculated results showed that all the hydrogen abs­traction reactions are more favorable than the addition ones.

Theoretical study of the addition and hydrogen abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene