Theoretical study on the kinetics and the mechanism for the gas-phase reaction of 1-naphtylmethyl radical with molecular oxygen

The potential energy surfaces for the reaction of 1-naphtylmethyl + O2 have been calculated using both of the CBS-QB3 and G3B3 methods. For the 1-naphthlmethyl + O2 reaction system, the product branching ratios were also calculated using the RRKM/ME analysis and it was found that CH2O formation was dominant at temperatures below 500 K. On the other hand, when the temperature became above 500 K, OH radical formation became dominant.