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… (More)
DOI: 10.1007/s00894-015-2775-1

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