Transition state structure of the formic acid isomeric reaction in solution

José L. Andrés, Agustí Lledós, Juan Bertrán

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Resum

Isomeric proton transfer through a water molecule is studied using ab initio calculations. An important nuclear and electronic relaxation is obtained in the transition state structure when the solvent molecules which cause the non-specific effect are considered using the continuum model. In solution, the transition structure shows a clear ion pair nature. The validity of the separation between the chemical system and the solvent is discussed. © 1994.
Idioma originalEnglish
Pàgines (de-a)23-26
RevistaChemical Physics Letters
Volum223
Número1-2
DOIs
Estat de la publicacióPublicada - 10 de juny 1994

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