Theoretical study of the acid-catalysed friedel-crafts reaction between CH<inf>3</inf>F and CH<inf>4</inf>

Vicenç Branchadell; Antonio Oliva; Juan Bertrán

Theoretical study of the acid-catalysed friedel-crafts reaction between CH<inf>3</inf>F and CH<inf>4</inf>

Vicenç Branchadell, Antonio Oliva, Juan Bertrán

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

3 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	1091-1096
Journal	Journal of the Chemical Society, Perkin Transactions 2
Issue number	8
Publication status	Published - 1 Dec 1989

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title = "Theoretical study of the acid-catalysed friedel-crafts reaction between CH3F and CH4",

abstract = "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.",

author = "Vicen{\c c} Branchadell and Antonio Oliva and Juan Bertr{\'a}n",

year = "1989",

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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.

M3 - Article

SP - 1091

EP - 1096

IS - 8

ER -