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- Title
β-Fragmentation of alkoxyl radicals: Natural bond orbital analysis.
- Authors
Leblanc, Marie; Siri, Didier; Marque, Sylvain R. A.; Grimaldi, Sandra; Bertin, Denis; Tordo, Paul
- Abstract
Alkoxyl radicals are often generated in order to perform regioselective hydrogen atom abstraction. However, their β-fragmentation generates alkyl radicals that are less efficient to abstract hydrogen atoms. We have performed density functional theory (DFT) calculations [UB3LYP/6-31+G(d,p)] followed by a natural bond orbital (NBO) analysis on a series of alkoxyl radicals. The β-fragmentation of these radicals is discussed in terms of bond population and hyperconjugative interactions. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
- Subjects
RADICALS (Chemistry); FUNCTIONAL groups; SCISSION (Chemistry); CHEMICAL reactions; DENSITY functionals; FUNCTIONAL analysis
- Publication
International Journal of Quantum Chemistry, 2006, Vol 106, Issue 3, p676
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20830