Theoretical study on the reaction pathways of HFCO + H2O

Wu Hung Tsai, Jia Jen Ho

研究成果: 雜誌貢獻文章同行評審

2 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)88-93
頁數6
期刊Journal of Molecular Structure: THEOCHEM
858
發行號1-3
DOIs
出版狀態已發佈 - 2008 六月 15

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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