caa a22 4500 605511179 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2775-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2775-1 Density functional theory study of C2F5I synthesis over activated carbon catalyst [Elektronische Daten] [Yingjie Hu, Mengwei Xue, Guangchen Yang, Renming Pan] 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. Springer-Verlag Berlin Heidelberg, 2015 C2F5I synthesis:CFCF3 disproportionation activated carbon C2HF5 nationallicence Hu Yingjie Nanjing Xiaozhuang University, 211171, Nanjing, China aut Xue Mengwei Nanjing Xiaozhuang University, 211171, Nanjing, China aut Yang Guangchen Institute of Chemical Materials, China Academy of Engineering Physics, 621900, Mianyang, China aut Pan Renming School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2775-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2775-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hu Yingjie Nanjing Xiaozhuang University, 211171, Nanjing, China aut NATIONALLICENCE 700 1- Xue Mengwei Nanjing Xiaozhuang University, 211171, Nanjing, China aut NATIONALLICENCE 700 1- Yang Guangchen Institute of Chemical Materials, China Academy of Engineering Physics, 621900, Mianyang, China aut NATIONALLICENCE 700 1- Pan Renming School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-9 1610-2940 21:9<1 2015 21 894