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Transition state structure of the formic acid isomeric reaction in solution

✍ Scribed by José L. Andrés; Agustí Lledós; Juan Bertrán

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
307 KB
Volume
223
Category
Article
ISSN
0009-2614

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✦ Synopsis

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.

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