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Quantum-chemical study of tautomers of reduced forms of anthraquinone

Название публикации: 
Quantum-chemical study of tautomers of reduced forms of anthraquinone
Тип: 
Публикация
Авторы: 
Semenov S.G.
Makarova M.V.
Выходные данные публикации: 
RUSSIAN JOURNAL OF GENERAL CHEMISTRY
Дата публикации: 
2014-05
Аннотация: 
The quantum-chemical method B3LYP/6-311G(d,p) was used to calculate structural parameters of four conformers of 9,10-dihydroxyanthracene, two conformers of 9-hydroxyanthrone, and the corresponding anions, dianion, and radical anion. The energy of 9,10-dihydroxyanthracene in a gas phase is higher and in aqueous solution lower than the energy of 9-hydroxyanthrone. The dianion can exist exclusively in a polarizable medium.
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