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Quantum-chemical calculations of the relative stability of the keto-enol tautomers of 5-chlorouracyl

  • Structure of Matter and Quantum Chemistry
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An Erratum to this article was published on 06 August 2012

Abstract

Relative energies (by MP4(SQTQ)/def2-TZVPP) for 13 tautomeric conformers of 5-chlorouracyl in the gas phase and in solution with consideration of nonspecific solvation in water are calculated. The geometrical parameters of the calculated conformers are analyzed. A stability series of tautomers with respect to the diketo form is obtained. It is shown that nonspecific solvation leads to changes in the stability series.

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Authors and Affiliations

  1. Bashkir State University, Ufa, 450074, Russia

    T. I. Lukmanov & E. M. Khamitov

  2. Institute of Organic Chemistry, Ufa Science Center, Russian Academy of Sciences, Ufa, 450054, Russia

    G. S. Abdrakhimova & S. P. Ivanov

Authors
  1. T. I. Lukmanov
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  2. G. S. Abdrakhimova
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  3. E. M. Khamitov
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  4. S. P. Ivanov
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Corresponding author

Correspondence to E. M. Khamitov.

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Original Russian Text © T.I. Lukmanov, G.S. Abdrakhimova, E.M. Khamitov, S.P. Ivanov, 2012, published in Zhurnal Fizicheskoi Khimii, 2012, Vol. 86, No. 7, pp. 1221–1225.

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Lukmanov, T.I., Abdrakhimova, G.S., Khamitov, E.M. et al. Quantum-chemical calculations of the relative stability of the keto-enol tautomers of 5-chlorouracyl. Russ. J. Phys. Chem. 86, 1104–1108 (2012). https://doi.org/10.1134/S0036024412070151

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  • DOI: https://doi.org/10.1134/S0036024412070151

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