OH-initiated mechanistic pathways and kinetics of camphene and fate of product radical: a DFT approach
2018
Baruah, SatyajitDey | Gour, NandKishor | Sarma, PlabanJyoti | Deka, RameshChandra
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 298 K and 1 atm is found to be 5.67 × 10⁻¹¹ cm³ molecule⁻¹ s⁻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.
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