Quantum-chemical study of tautomers of reduced forms of anthraquinone
Название публикации:
Quantum-chemical study of tautomers of reduced forms of anthraquinone
Тип:
Публикация
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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