Transition state structure of the formic acid isomeric reaction in solution

José L. Andrés, Agustí Lledós, Juan Bertrán

Research output: Contribution to journalArticleResearchpeer-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 languageEnglish
Pages (from-to)23-26
JournalChemical Physics Letters
Volume223
Issue number1-2
DOIs
Publication statusPublished - 10 Jun 1994

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