Transition state structure of the formic acid isomeric reaction in solution

José L. Andrés; Agustí Lledós; Juan Bertrán

doi:10.1016/0009-2614(94)00413-7

Transition state structure of the formic acid isomeric reaction in solution

José L. Andrés, Agustí Lledós, Juan Bertrán

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

7 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	23-26
Journal	Chemical Physics Letters
Volume	223
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(94)00413-7
Publication status	Published - 10 Jun 1994

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title = "Transition state structure of the formic acid isomeric reaction in solution",

abstract = "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. {\textcopyright} 1994.",

author = "Andr{\'e}s, {Jos{\'e} L.} and Agust{\'i} Lled{\'o}s and Juan Bertr{\'a}n",

year = "1994",

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T1 - Transition state structure of the formic acid isomeric reaction in solution

AU - Andrés, José L.

AU - Lledós, Agustí

AU - Bertrán, Juan

PY - 1994/6/10

Y1 - 1994/6/10

N2 - 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.

AB - 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.

U2 - 10.1016/0009-2614(94)00413-7

DO - 10.1016/0009-2614(94)00413-7

M3 - Article

VL - 223

SP - 23

EP - 26

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -