Hexafluoropropylene dimer serves as a representative template for the synthesis of various fluorinated substances. Isomerization of two dimers is an important reaction. The changes in single-point energies for isomerization were calculated, and it was found that the most stable compound is Perfluoro (2-methylpent-2-ene) with a single-point energy of -3745686.47 KJ/mol. The kinetics of hexafluoropropene dimer isomerization were experimentally investigated in the temperature range of 303 - 343 K using KF and 18-crown-6 as catalysts. The activation energy (E = 76.64 kJ/mol) was calculated. The reaction kinetics equation can be expressed as r = 4.14 × 1011 exp (-9217.7/T) CD-1. The simulation results for both thermodynamics and kinetics showed good agreement with the experiment.
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