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

Abstract The potential energy surfaces for the reaction of 1-naphtylmethyl + O 2 have been calculated using both of the CBS-QB3 and G3B3 methods. For the 1-naphthlmethyl + O 2 reaction system, the product branching ratios were also calculated using the RRKM/ME analysis and it was found that CH 2 O formation was dominant at temperatures below 500 K. On the other hand, when the temperature became above 500 K, OH radical formation became dominant.