A Gaussian-2 ab initio study of isomeric CH3O2 and CH3O2
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AbstractBy means of a geometry optimization at the MP2/6-31G(d) level, the CH3O2 radicals have been found to exist in five isomeric forms. In order of decreasing stabilities, they are: HOCHOH (1) > OCH2OH (2) > CH3OO (3) > CH2OOH (4) > CH2OHO (5). On the other hand, there are six CH3O2
+ isomers: HOCHOH+ (1+) > CH2OOH+ (4+) > cyclic-OCH2OH+ (2+ > CH3OO+ (3+) #62; CH2OHO+ (5+) > cyclic-HOCHOH+ (6+). The Gaussian-2 predictions for the heats of formation at 298 K are in agreement with available experimental values. © 1994.
All Author(s) ListCheung Y.-S., Li W.-K.
Journal nameChemical Physics Letters
Year1994
Month6
Day24
Volume Number223
Issue Number4
PublisherElsevier BV
Place of PublicationNetherlands
Pages383 - 389
ISSN0009-2614
eISSN1873-4448
LanguagesEnglish-United Kingdom

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