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

11 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

Access to Document

10.1021/j100154a036

Fingerprint Dive into the research topics of 'Catalysis of Friedel-Crafts reactions by electric fields'. Together they form a unique fingerprint.

Cite this

@article{496a0d9ee7cd4ae798681ddb7e71b84e,

title = "Catalysis of Friedel-Crafts reactions by electric fields",

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.",

author = "Emili Carbonell and Miquel Duran and Agust{\'i} Lled{\'o}s and Juan Bertr{\'a}n",

year = "1991",

month = jan,

day = "1",

doi = "10.1021/j100154a036",

language = "English",

volume = "95",

pages = "179--183",

number = "1",

}

TY - JOUR

T1 - Catalysis of Friedel-Crafts reactions by electric fields

AU - Carbonell, Emili

AU - Duran, Miquel

AU - Lledós, Agustí

AU - Bertrán, Juan

PY - 1991/1/1

Y1 - 1991/1/1

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.

U2 - 10.1021/j100154a036

DO - 10.1021/j100154a036

M3 - Article

VL - 95

SP - 179

EP - 183

IS - 1

ER -