Reaction HFCO + 2H2O - Calculated mechanisms

Wu Hung Tsai, Jia Jen Ho

Research output: Contribution to journalArticle

Abstract

Three possible reaction mechanisms of methanoyl fluoride with 2H 2O include a concerted and a stepwise hydrolysis of HFCO into HCOOH + HF, and a pure catalytic decomposition of HFCO into HF + CO. Among these, the two H2O molecules acting as catalyst to decompose HFCO has the lowest calculated barrier, 25.1 kcal/mol with respect to the reactant-adduct complex, whereas the barriers for the concerted and stepwise hydrolytic reactions in which one H2O acts as a reactant and the other H2O as catalyst are similar, 30.8 kcal/mol for concerted and 29.9 kcal/mol for stepwise. The formation of transoid HCOOH in the hydrolysis of HFCO is more favorable than cisoid HCOOH.

Original languageEnglish
Pages (from-to)1011-1021
Number of pages11
JournalJournal of the Chinese Chemical Society
Volume55
Issue number5
DOIs
Publication statusPublished - 2008

Keywords

  • Ab initio
  • HFCO
  • Hydrolysis
  • Potential energy
  • Reaction mechanism
  • Reaction pathways

ASJC Scopus subject areas

  • Chemistry(all)

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