Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water

Hideaki Takahashi, H. Hashimoto, T. Nitta

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)

Abstract

The quantum mechanical/molecular mechanical (QM/MM) studies of a reaction catalyzed by proton transfer in ambient and supercritical states of water were presented. It was found that the solvation energy for the transition state (TS) was larger than that for the reactant state in the supercritical water (SCW) resulting in the reduction of the activation energy by 3.7 kcal/mol. A reaction mechanism by stepwise proton translocation was also analyzed.

Original languageEnglish
Pages (from-to)7964-7971
Number of pages8
JournalJournal of Chemical Physics
Volume119
Issue number15
DOIs
Publication statusPublished - 2003 Oct 15
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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