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Molecular Structure of 3-Amino[1,2,4]Triazolo-[4,3-A]Pyrimidin-5-One in Various Tautomeric Forms: Investigation by DFT and QTAIM Methods

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Chemistry of Heterocyclic Compounds Aims and scope

The structure and relative stability of the tautomers of 3-amino[1, 2, 4]triazolo[4,3-a]pyrimidin-5-one in the gas phase and in aqueous solution were studied by the DFT B3LYP/6-311++(2d,2p) method. The parameters of the intramolecular hydrogen bonds were calculated in terms of "atoms in molecules" theory (AIM), and their effect on the stability of the tautomeric forms was assessed.

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The work was carried out with partial financial support from the Ministry of Education and Science of the Russian Federation, within the framework of the main part of State project No. 2014/143 on the fulfilment of state objectives in the field of scientific activity (project No. 2945) and from the Russian Foundation for Basic Research (grant 13-03-00253).

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  1. M. I. Platov Southern-Russian State Polytechnical University, 132 Prosveshcheniya St., Novocherkassk, 346428, Russia

    A. V. Astakhov & V. M. Chernyshev

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  1. A. V. Astakhov
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  2. V. M. Chernyshev
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Correspondence to A. V. Astakhov.

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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 3, pp. 349-356, March, 2014.

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Astakhov, A.V., Chernyshev, V.M. Molecular Structure of 3-Amino[1,2,4]Triazolo-[4,3-A]Pyrimidin-5-One in Various Tautomeric Forms: Investigation by DFT and QTAIM Methods. Chem Heterocycl Comp 50, 319–326 (2014). https://doi.org/10.1007/s10593-014-1479-2

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