Theoretical study on the reaction pathways of HFCO + H2O

Wu Hung Tsai, Jia Jen Ho

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

For the reaction of methanoyl fluoride with water, both optimized structures and vibrational wavenumbers of reaction intermediates, transition structures and product complexes were calculated and characterized with theory at the MP2/6-311++G(d,p) level. Including a catalytic path and concerted and stepwise hydrolysis paths, possible reaction mechanisms were also investigated. The catalytic reaction of HFCO yielding HF and CO has the smallest activation barrier, 29.6 kcal/mol, whereas for the concerted hydrolysis 33.0 kcal/mol is required to overcome the barrier to form transoid HCOOH + HF, which is less than for the stepwise counterpart, 42.0 kcal/mol.

Original languageEnglish
Pages (from-to)88-93
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume858
Issue number1-3
DOIs
Publication statusPublished - 2008 Jun 15

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Keywords

  • Ab initio
  • HFCO
  • HO
  • Reaction mechanism

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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