TY - JOUR
T1 - Theoretical study of the acid-catalysed friedel-crafts reaction between CH3F and CH4
AU - Branchadell, Vicenç
AU - Oliva, Antonio
AU - Bertrán, Juan
PY - 1989/12/1
Y1 - 1989/12/1
N2 - The Friedel-Crafts alkylation reaction between methyl fluoride and methane, catalysed by H+, has been studied by means of SCF and MP2 calculations, using the 3-21G and 6-31G* basis sets. It has been found that the catalyst notably diminishes the potential-energy barrier of the process by increasing the electrophilic character of the alkylating agent. Different mechanisms of catalytic action have been discussed. It has been found that the formation of a C2H7+ carbocation plays an important role in the mechanism of the catalysed reaction, in good agreement with experimental predictions.
AB - The Friedel-Crafts alkylation reaction between methyl fluoride and methane, catalysed by H+, has been studied by means of SCF and MP2 calculations, using the 3-21G and 6-31G* basis sets. It has been found that the catalyst notably diminishes the potential-energy barrier of the process by increasing the electrophilic character of the alkylating agent. Different mechanisms of catalytic action have been discussed. It has been found that the formation of a C2H7+ carbocation plays an important role in the mechanism of the catalysed reaction, in good agreement with experimental predictions.
UR - https://www.scopus.com/pages/publications/37049084807
M3 - Article
SN - 1472-779X
SP - 1091
EP - 1096
JO - Journal of the Chemical Society, Perkin Transactions 2 (2001)
JF - Journal of the Chemical Society, Perkin Transactions 2 (2001)
IS - 8
ER -