Modeling the potential energy surface for the thermal isomerization of c-C₃H₅CF₃ to CH₂=C(CH₃)CF₃ and CH₂=CHCH₂CF₃

MONASCAL, YELJAIR; BADENES, MARÍA PAULA

Congreso; RSCPoster 2022; 2022

Royal Society of Chemistry

Cyclopropanes are common building blocks in organic synthesis with applications in agricultural and medicinal chemistry. To date, the mechanism of pyrolysis of this type of compound remains a scarcely studied area from a theoretical point of view. Here, we present recent results of our computational study on the gas-phase pyrolysis of trifluoromethylcyclopropane, c-C3H5CF3. This reaction corresponds to a unimolecular process that leads to four isomeric products at the temperature range of 718-797 K. In particular, this contribution focuses in the modeling of the potential energy surface (PES) for the formation of 2-(trifluoromethyl)propene, CH2=C(CH3)CF3 (a), and 4,4,4-trifluorobut-1-ene, CH2=CHCH2CF3 (b). In addition, the calculated kinetic parameters for the reaction channel (a) were compared with the corresponding experimental values.