Ab initio study of the effect of external perturbations in the dissociation of CH<inf>3</inf>Cl

M. Solà; E. Carbonell; A. Lledós; M. Duran; J. Bertran

doi:10.1016/0166-1280(92)85016-E

Ab initio study of the effect of external perturbations in the dissociation of CH<inf>3</inf>Cl

M. Solà, E. Carbonell, A. Lledós, M. Duran, J. Bertran

Departament de Química

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The effect of external perturbations on the dissociation of CH3Cl was studied by means of ab initio calculations. It was found that the energy profile for this reaction in the gas phase increases monotonically, whereas the presence of either uniform electric fields or solvents changes the energy profile, causing the appearance of a transition state and the increase of the exothermicity of the process. The effect of these uniform electric fields and solvents is explained through analysis of the electron density and density Laplacian plots. © 1992.

Idioma original	Anglès
Pàgines (de-a)	283-296
Revista	Journal of Molecular Structure: THEOCHEM
Volum	255
Número	C
DOIs	https://doi.org/10.1016/0166-1280(92)85016-E
Estat de la publicació	Publicada - 24 de març 1992

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10.1016/0166-1280(92)85016-E

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title = "Ab initio study of the effect of external perturbations in the dissociation of CH3Cl",

abstract = "The effect of external perturbations on the dissociation of CH3Cl was studied by means of ab initio calculations. It was found that the energy profile for this reaction in the gas phase increases monotonically, whereas the presence of either uniform electric fields or solvents changes the energy profile, causing the appearance of a transition state and the increase of the exothermicity of the process. The effect of these uniform electric fields and solvents is explained through analysis of the electron density and density Laplacian plots. {\textcopyright} 1992.",

author = "M. Sol{\`a} and E. Carbonell and A. Lled{\'o}s and M. Duran and J. Bertran",

year = "1992",

month = mar,

day = "24",

doi = "10.1016/0166-1280(92)85016-E",

language = "English",

volume = "255",

pages = "283--296",

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TY - JOUR

T1 - Ab initio study of the effect of external perturbations in the dissociation of CH3Cl

AU - Solà, M.

AU - Carbonell, E.

AU - Lledós, A.

AU - Duran, M.

AU - Bertran, J.

PY - 1992/3/24

Y1 - 1992/3/24

N2 - The effect of external perturbations on the dissociation of CH3Cl was studied by means of ab initio calculations. It was found that the energy profile for this reaction in the gas phase increases monotonically, whereas the presence of either uniform electric fields or solvents changes the energy profile, causing the appearance of a transition state and the increase of the exothermicity of the process. The effect of these uniform electric fields and solvents is explained through analysis of the electron density and density Laplacian plots. © 1992.

AB - The effect of external perturbations on the dissociation of CH3Cl was studied by means of ab initio calculations. It was found that the energy profile for this reaction in the gas phase increases monotonically, whereas the presence of either uniform electric fields or solvents changes the energy profile, causing the appearance of a transition state and the increase of the exothermicity of the process. The effect of these uniform electric fields and solvents is explained through analysis of the electron density and density Laplacian plots. © 1992.

U2 - 10.1016/0166-1280(92)85016-E

DO - 10.1016/0166-1280(92)85016-E

M3 - Article

SN - 0166-1280

VL - 255

SP - 283

EP - 296

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

Ab initio study of the effect of external perturbations in the dissociation of CH<inf>3</inf>Cl

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