Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

J. L. Andrés; A. Lledós; M. Duran; J. Bertrán

doi:10.1016/0009-2614(88)80136-2

Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

J. L. Andrés, A. Lledós, M. Duran, J. Bertrán

Departament de Química

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Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. © 1988.

Idioma original	Anglès
Pàgines (de-a)	82-86
Revista	Chemical Physics Letters
Volum	153
Número	1
DOIs	https://doi.org/10.1016/0009-2614(88)80136-2
Estat de la publicació	Publicada - 2 de des. 1988

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10.1016/0009-2614(88)80136-2

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title = "Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction",

abstract = "Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. {\textcopyright} 1988.",

author = "Andr{\'e}s, {J. L.} and A. Lled{\'o}s and M. Duran and J. Bertr{\'a}n",

year = "1988",

month = dec,

day = "2",

doi = "10.1016/0009-2614(88)80136-2",

language = "English",

volume = "153",

pages = "82--86",

journal = "Chemical Physics Letters",

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T1 - Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

AU - Andrés, J. L.

AU - Lledós, A.

AU - Duran, M.

AU - Bertrán, J.

PY - 1988/12/2

Y1 - 1988/12/2

N2 - Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. © 1988.

AB - Ab initio SCF calculations have been carried out on the fluoride exchange reaction F-+CH3F→FCH3+F-. An external uniform electric field along the FCF axis has been incorporated by proper changes in the one-electron part of the Fock matrix. The reaction profile has been found to be dramatically modified with increase in strength of the applied field. The electric field is found to be essential to describe the potential energy hypersurface so that it intervenes in the reaction coordinate. It is concluded that strong electric fields open a new way to catalyze reactions. © 1988.

U2 - 10.1016/0009-2614(88)80136-2

DO - 10.1016/0009-2614(88)80136-2

M3 - Article

SN - 0009-2614

VL - 153

SP - 82

EP - 86

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

Electric fields acting as catalysts in chemical reactions. An ab initio study of the walden inversion reaction

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