TITLE:
Studies on Hexafluoropropene Dimer Isomerization
AUTHORS:
Xianjin Chen
KEYWORDS:
Hexafluoropropylene, Dimer, Isomerization, Perfluoro(2-Methylpent-2-Ene), Simulation
JOURNAL NAME:
Open Access Library Journal,
Vol.10 No.9,
September
25,
2023
ABSTRACT: 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.