A computational study of 2-selenobarbituric acid: Conformational analysis, enthalpy of formation, acidity and basicity

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Abstract

A computational study of the compound containing selenium, 2-selenobarbituric acid, has been carried out. Tautomerism has been studied not only in neutral forms but also in the protonated and deprotonated species. The most stable tautomers for neutral and deprotonated species are equivalent to those obtained by different authors for the analogous barbituric and 2-thiobarbituric acids. However, the most stable tautomer for the protonated 2-selenobarbituric acid differs of that proposed for the analogous compounds. The enthalpy of formation in the gas phase, and the gas-phase acidity and basicity of 2-selenobarbituric acid have been calculated at the G3 and G4 levels, together with the corresponding values for barbituric and 2-thiobarbituric acids. The calculated acidity shows that 2- selenobarbituric acid is a very strong Brønsted acid in the gas phase. © The Authors. Published by Elsevier B.V.

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Notario, R. (2014). A computational study of 2-selenobarbituric acid: Conformational analysis, enthalpy of formation, acidity and basicity. In Procedia Computer Science (Vol. 29, pp. 1356–1365). Elsevier. https://doi.org/10.1016/j.procs.2014.05.122

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