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

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Resum

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 originalEnglish
Pàgines (de-a)283-296
RevistaJournal of Molecular Structure: THEOCHEM
Volum255
NúmeroC
DOIs
Estat de la publicacióPublicada - 24 de març 1992

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