A computational investigation of product channels in the CH3O2+F reaction

Theoretical study on the atmospheric reaction of CH3O2with OH

“…The PES scan along the OO bond conforms that the association should take place in a barrierless process. The formation of 1 IM1 is similar to that of CH 3 O 2 with F radical, CH 3 O 2 with ClO radical, CF 3 O 2 with OH radical, and other such radical–radical reactions . Energetically, 1 IM1 is rather stable with a relative energy of −100.61 kJ/mol.…”

“…The substitution route could also lead to P3 (CH 3 OH + 1 O 2 ). Obviously, similar to that of CH 3 O 2 with F radical, the relatively feasible path is channel Rb (R → 1 IM1 → P2 (CH 3 O + HO 2 )), which is the most favorable channel energetically. Due to higher barriers, the other product channels have no or minor contributions to the title reaction on the singlet PES.…”

“…Thus, the design of possible products should be rational. To get a more complete understanding of this atmospheric chemistry, several related radical–radical reactions have been compared. Based on our calculations, the title reaction could take place through seven possible singlet pathways and seven possible triplet pathways.…”

“…Several experimental data for CH 3 O 2 reactions with molecules or radicals, such as O 3 , NO, NO 2 , ClO, IO, Cl, and Br, have been reported. There are also some theoretical researches on the kinetics or mechanisms of CH 3 O 2 reactions with F, Cl, Br, NO, ClO, IO, and HO 2 . It is worth noting that the reaction of CH 3 O 2 with OH radical is one of the most important degradation processes in the atmosphere.…”

Ab initio investigation of the H2O2+F elementary reaction

“…Numerous experimental and theoretical studies dealing with the mechanism and the kinetics of the fluorine atom reactions with CH 4 , H 2 , H 2 O, O 3 , CF 3 O 2 and CH 3 O 2 were carried out [1][2][3][4][5][6][7][8][9][10][11][12]. Unfortunately, there are scarce experimental kinetic data for the reaction of this atom with the hydrogen peroxide H 2 O 2 .…”