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Russian Journal of General Chemistry

, Volume 84, Issue 5, pp 843–847 | Cite as

Quantum-chemical study of tautomers of reduced forms of anthraquinone

  • S. G. Semenov
  • M. V. Makarova
Article

Abstract

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.

Keywords

9,10-dihydroxyanthracene hydroxyanthrone tautomerism structure conformers anions quantumchemical calculations 

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Copyright information

© Pleiades Publishing, Ltd. 2014

Authors and Affiliations

  1. 1.St. Petersburg State UniversitySt. PetersburgRussia

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