Catalysis of Friedel-Crafts reactions by electric fields

Emili Carbonell; Miquel Duran; Agustí Lledós; Juan Bertrán

doi:10.1021/j100154a036

Catalysis of Friedel-Crafts reactions by electric fields

Emili Carbonell, Miquel Duran, Agustí Lledós, Juan Bertrán

Department of Chemistry

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

10 Citations (Scopus)

Abstract

The effects of uniform and nonuniform electric fields on the HF + CH4 reaction have been investigated by using an ab initio RHF method with the 3-21+G basis set. It is found that barrier heights and positions of stationary points along the reaction coordinate are dramatically altered upon introduction of such electric fields. The changes are analyzed in terms of modifications in atomic charges and variations of electron densities at the main bond critical points. The electric fields are found to belong to the reaction coordinate of this chemical process. © 1991 American Chemical Society.

Original language	English
Pages (from-to)	179-183
Journal	Journal of Physical Chemistry
Volume	95
Issue number	1
DOIs	https://doi.org/10.1021/j100154a036
Publication status	Published - 1 Jan 1991

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abstract = "The effects of uniform and nonuniform electric fields on the HF + CH4 reaction have been investigated by using an ab initio RHF method with the 3-21+G basis set. It is found that barrier heights and positions of stationary points along the reaction coordinate are dramatically altered upon introduction of such electric fields. The changes are analyzed in terms of modifications in atomic charges and variations of electron densities at the main bond critical points. The electric fields are found to belong to the reaction coordinate of this chemical process. {\textcopyright} 1991 American Chemical Society.",

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N2 - The effects of uniform and nonuniform electric fields on the HF + CH4 reaction have been investigated by using an ab initio RHF method with the 3-21+G basis set. It is found that barrier heights and positions of stationary points along the reaction coordinate are dramatically altered upon introduction of such electric fields. The changes are analyzed in terms of modifications in atomic charges and variations of electron densities at the main bond critical points. The electric fields are found to belong to the reaction coordinate of this chemical process. © 1991 American Chemical Society.

AB - The effects of uniform and nonuniform electric fields on the HF + CH4 reaction have been investigated by using an ab initio RHF method with the 3-21+G basis set. It is found that barrier heights and positions of stationary points along the reaction coordinate are dramatically altered upon introduction of such electric fields. The changes are analyzed in terms of modifications in atomic charges and variations of electron densities at the main bond critical points. The electric fields are found to belong to the reaction coordinate of this chemical process. © 1991 American Chemical Society.

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