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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Branchadell, V., Oliva, A., & Bertrán, J. (1989). Theoretical study of the acid-catalysed friedel-crafts reaction between CH<inf>3</inf>F and CH<inf>4</inf> Journal of the Chemical Society, Perkin Transactions 2, (8), 1091-1096.