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- Title
Conformational analysis of 2-methyl-5-alkyl- and 5-aryl-1,3,2-dioxaborinanes.
- Authors
Valiakhmetova, O. Yu.; Kuznetsov, V. V.
- Abstract
Quantum chemical study of conformational isomerization of 2-methyl-5-alkyl- and 5-aryl-1,3,2-dioxaborinanes using RHF/6-31G(d) method led to the conclusion that the equilibrium between equatorial and axial sofa conformers is shifted to the latter form. Based on the experimental and theoretically calculated vicinal coupling constants JHH the quantitative conformational composition and the values of Δ G0 for substituents at the C5 ring atom were established.
- Subjects
METHYL ether; ALKYLATION; QUANTUM chemistry; RESEARCH methodology; QUANTITATIVE research; CONSTITUTION of matter; CONFORMATIONAL analysis
- Publication
Russian Journal of General Chemistry, 2010, Vol 80, Issue 5, p936
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363210050129