Kinetics and reaction mechanism of hydroxyl radical reaction with methyl formate

Ab initio molecular orbital theory has been used to examine the kinetics an d mechanism for the reaction of hydroxyl radical with methyl formate. From the ab initio parameters the room temperature rate constant is calculated a nd found to be in good agreement with the experimental determination. It is found that 86% of the reaction proceeds via abstraction of the carbonyl hy drogen from methyl formate by hydroxyl radical, resulting in the formation of CH3OCO radical. CH3OCO is expected to oxidize to formaldehyde and carbon dioxide under tropospheric conditions.