An experimental and computational study of the kinetics and mechanism of the reaction of methyl formate with Cl atoms

Ab initio molecular orbital theory has been used to examine the kinetics an d mechanism for the reaction of chlorine atoms with methyl formate. From th e ab initio parameters, the room-temperature rate constant is calculated an d found to be in reasonable agreement with the experimental determination. It is found that 90% of the reaction proceeds via abstraction of the carbon yl hydrogen from methyl formate by chlorine atoms, resulting in the formati on of CH3OCO radical.