Reaction HFCO + 2H2O - Calculated mechanisms

Wu Hung Tsai, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

摘要

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.

原文英語
頁(從 - 到)1011-1021
頁數11
期刊Journal of the Chinese Chemical Society
55
發行號5
DOIs
出版狀態已發佈 - 2008

ASJC Scopus subject areas

  • 化學 (全部)

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