
The topography of the potential energy surfaces of saturated and unsaturated cyclic β,β′-triketones was investigated by the B3LYP and MP2 methods using various atomic orbital basis sets. A global scheme of intramolecular mechanisms for tautomeric rearrangements for this type of compounds was proposed.
Методами B3LYP и MP2 с применением различных базисов атомных орбиталей исследована топография поверхностей потенциальной энергии насыщенных и ненасыщенных циклических β,β′-трикетонов. Построена единая схема внутримолекулярных механизмов таутомерных переходов для соединений данного типа.
ВОДОРОДНАЯ СВЯЗЬ, ТАУТОМЕРИЯ, β, β′-ТРИКЕТОНЫ, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ, β′-TRIKETONES
ВОДОРОДНАЯ СВЯЗЬ, ТАУТОМЕРИЯ, β, β′-ТРИКЕТОНЫ, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ, β′-TRIKETONES
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