Density functional theory study of C2F5I synthesis over activated carbon catalyst

Abstract

Quantum chemistry calculations based on the density functional theory (DFT) are carried out to investigate the reaction mechanism of C2F5I synthesis catalyzed by activated carbon. The possible adsorption configurations of fluorocarbon intermediates are analyzed carefully. Also, the related transition states and reaction pathway are analyzed. According to calculation, firstly, the dehydrofluorination of C2HF5, as the rate-determining step, is catalyzed by the carboxyl acid groups. Secondly, the tetrafluoroethylidene radicals disproportionate on graphite (001) surface instead of rearrangement or dimerization. Next, the fluorine abstractions between fluorocarbon intermediates over graphite (001) surfaces proceed successfully. Finally, the desorbed pentafluoroethyl abstracts iodine atom from molecular iodine spontaneously to afford C2F5I. In adition, our calculations reveal that the carbon deposit in experiment is caused by the fluorine abstraction from fluoroethinyl. The suggested mechanism corresponds with our calculations and available experiments.