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.
ASJC Scopus subject areas
- 化學 (全部)