Computational studies on the thermal decomposition of the CH2FOCHFO radical

Abstract

Theoretical studies have been carried out on the kinetics and thermochemistry of the thermal decomposition of the CH2FOCHFO radical formed during the photo-oxidation of CH2FOCH2F (HFE-152E) using the dual-level method of obtaining the optimised structure at DFT(M06-2X)/6-311++G(d,p) followed by a single-point energy calculation at the G3 level of theory. The rate constant for different reaction channels involved during the decomposition processes of CH2FOCHFO is evaluated at 298 K and 1 atm using canonical transition-state theory. The results point out that the C–H bond scission is the dominant path involving an energy barrier of 9.5 kcal mol−1 determined at the G3 level of theory. A potential energy diagram is constructed and the results are compared with the data available from the literature for a structurally similar molecule.