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    HomeQuantum chemical study of the products and hypothetical intermediates in the dehydrobromination of bromobullvalene in furan

Quantum chemical study of the products and hypothetical intermediates in the dehydrobromination of bromobullvalene in furan

Название публикации: 
Quantum chemical study of the products and hypothetical intermediates in the dehydrobromination of bromobullvalene in furan
Тип: 
Публикация
Авторы: 
Semenov S.G.
Makarova M.V.
Выходные данные публикации: 
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
Дата публикации: 
2014-07
Аннотация: 
Equilibrium structural parameters of didehydrobullvalene, its adducts with furan, and tris(didehydrobullvalene) and bullvalenophenol tautomers have been determined by DFT M06-2X/cc-pVTZ quantum chemical calculations. The energies of the assumed Diels-Alder adducts are considerably higher than the energies of the isolated products, and the energy barriers separating them are fairly low. Interconversion of enantiomers of the major adduct via two sequential Cope rearrangements with calculated barriers of 17.2 and 15.0 kcal/mol, respectively, may be regarded as an example of truly degenerate mediated tautomerism.
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