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An AM1 SCF MO study of the reaction of formaldehyde with atomic oxygen

โœ Scribed by W.C. Neely; E.I. Newhouse; S. Pathirana; S.D. Worley

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
311 KB
Volume
155
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The decomposition process for formaldehyde in the presence of atomic oxygen has been investigated using AM 1 semiempirical SCF MO calculations. It is found that for both singlet and triplet energy surfaces the most facile predicted &composition pathway involves insertion of atomic oxygen to form formic acid followed by a second insertion to produce carbonic acid which then decomposed to CO2 and H20. Decomposition through a tetrahedral H&O2 methylenebis(oxy) species, considered by some previous workers, is predicted to be an unfavorable process

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The reactions of ground-state oxygen atoms with carbonothioicdichloride, carbonothioicdifluoride, and tetrafluoro-1,3-dithietane have been studied in a crossed molecular jet reactor in order to determine the initial reaction products and in a fast-flow reactor in order to determine their overall rat