Journal of Fluorine Chemistry 2018-03-31

Theoretical Studies on the Mechanism and Kinetics of the Reaction of CF3 radical with Oxygen Molecule

Vahid Saheb, Mahdiyeh Javanmardi

Index: 10.1016/j.jfluchem.2018.03.017

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Abstract

The potential energy surface of the CF3 + O2 reaction is explored by using quantum-chemical combination methods including CBS-QB3, G3B3 and G4. A TST/RRKM model along with a modified strong collision approximation is employed to calculate the thermal rate coefficients for important product channels as a function of temperature and pressure. The calculated results show that the overall rate constant is pressure-dependent over a wide temperature range. At low temperatures, the dominant process is the formation of CF3OO adduct with negative activation energy. However, at higher temperatures, the product channel CF3O + O becomes important. The unimolecular rate coefficients for the thermal decomposition of CF3OO are also computed.

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