Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418188 | Journal of Molecular Structure: THEOCHEM | 2008 | 6 Pages |
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, 29.6Â kcal/mol, whereas for the concerted hydrolysis 33.0Â kcal/mol is required to overcome the barrier to form transoid HCOOHÂ +Â HF, which is less than for the stepwise counterpart, 42.0Â kcal/mol.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Wu-Hung Tsai, Jia-Jen Ho,