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Quantum-chemical Studies of Pyrimidin-4-ones. 2. Stability in the Gas Phase of Tautomers of Pyrimidin-2,4-dione, 2-Thioxo-, 2-Selenoxo-, 2-Amino-, and 2-Acetylaminopyrimidin-4-ones, and Their 6-Methyl- and 6-Phenyl Derivatives

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The relative stability in the gas phase and the most probable reaction centers for electrophilic attack for the tautomers of pyrimidin-2,4-dione, 2-thioxo-, 2-selenoxo-, 2-amino-, and 2-acetylaminopyrimidin-4-ones, and their 6-methyl- and 6-phenyl derivatives have been investigated on the basis of the results of quantum-chemical calculations, using the semi-empirical PM3 method, without taking solvent effects into account.

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Authors and Affiliations

  1. Uzbekhistan Academy of Sciences, S. Yu. Yunusov Institute of the Chemistry of Plant Substances, Tashkent, 700170

    M. Kh. Mamarakhmonov & Kh. M. Shakhidoyatov

  2. Russian Academy of Sciences, N. D. Zelinsky Institute of Organic Chemistry, Moscow, 119991

    L. I. Belen'kii & N. D. Chuvylkin

Authors
  1. M. Kh. Mamarakhmonov
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  2. L. I. Belen'kii
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  3. N. D. Chuvylkin
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  4. Kh. M. Shakhidoyatov
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Mamarakhmonov, M.K., Belen'kii, L.I., Chuvylkin, N.D. et al. Quantum-chemical Studies of Pyrimidin-4-ones. 2. Stability in the Gas Phase of Tautomers of Pyrimidin-2,4-dione, 2-Thioxo-, 2-Selenoxo-, 2-Amino-, and 2-Acetylaminopyrimidin-4-ones, and Their 6-Methyl- and 6-Phenyl Derivatives. Chemistry of Heterocyclic Compounds 39, 1336–1342 (2003). https://doi.org/10.1023/B:COHC.0000010649.76065.65

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  • DOI: https://doi.org/10.1023/B:COHC.0000010649.76065.65

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