OH-initiated mechanistic pathways and kinetics of camphene and fate of product radical: a DFT approach.

Abstract

Present manuscript represents the DFT studies on the oxidation reaction of camphene initiated by OH radical and fate of product radicals using M06-2X functional along with 6-31+G(d,p) basis set. Intrinsic reaction calculation is done for transition states involving OH-addition reactions which proceed via reaction complexes proceeding to the formation of transition states. The rate constant calculated by using canonical transition state theory at 298K and 1atm is found to be 5.67×10-11cm3molecule-1s-1 which is in good agreement with the experimental rate constant. The atmospheric lifetime of the titled molecule has also been reported in our work.