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

Nguyen Huu Tho, Nguyen Xuan Sang


The mechanism, thermochemistry and kinetic of the addition and hydrogen-atom abstraction reactions of methyl radical with formaldehyde and hydroxymethylene have been investigated by ab initio calculations. The potential energy surface (PES) of the reactions have been 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. Rate constants of various product channels were estimated and discussed for the seven reactions in the temperature range of 300-2000K and at 101325 Pa pressure were obtained by variational transition state theory (VTST). Calculated results showed that all the hydrogen abstraction reactions are more favorable than the addition ones.



rate constants; hydrogen abstraction reactions; CCSD(T); B3LYP

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