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- Title
Free-radical abstraction reactions with concerted fragmentation and NO formation.
- Authors
Denisov, E.; Shestakov, A.; Emel'yanova, N.
- Abstract
The enthalpy and activation energy of reactions involving attack by MeO and MeO on CH groups of 2-butyl nitrite and 2-nitrosobutane have been calculated by quantum chemical methods. The abstraction of a hydrogen atom is accompanied, in the former case, by concerted N-O bond breaking and, in the latter case, by concerted C-N bond breaking, resulting in NO• formation. On the basis of the results obtained, an algorithm has been developed within the intersecting parabolas model for calculating the enthalpies, activation energies, and rate constants of these types of reactions involving alkyl, alkoxyl, aminyl, peroxyl, phenoxyl, thiyl, and hydroxyl radicals.
- Subjects
FRAGMENTATION reactions; CHEMICAL reactions; HYDROGEN atom; BUTYL nitrite; ALKYL nitrites
- Publication
Kinetics & Catalysis, 2016, Vol 57, Issue 3, p297
- ISSN
0023-1584
- Publication type
Article
- DOI
10.1134/S0023158416030046