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Theoretical study of the dimerization of rhodanine in various tautomeric forms

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Chemistry of Heterocyclic Compounds Aims and scope

The density functional theory (DFT) was used to calculate the relative stability of rhodanine dimers and the energy of intermolecular interaction in them. Analysis of the electron density showed hydrogen bonding in the dimers. The energies of individual hydrogen bonds were determined for the symmetrical dimers. The polarizable continuum model was used to calculate the solvation (hydration) energies of the structures studied. The effect of dimerization on the position of infrared absorption bands was demonstrated.

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Authors and Affiliations

  1. B. Khmelnytsky Cherkasy National University, 81 Shevchenka Blvd., Cherkasy, 18031, Ukraine

    G. V. Baryshnikov, B. F. Minaev, V. A. Minaeva & A. T. Podgornaya

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  1. G. V. Baryshnikov
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  2. B. F. Minaev
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  3. V. A. Minaeva
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  4. A. T. Podgornaya
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Correspondence to G. V. Baryshnikov.

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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 10, pp. 1532-1547, October, 2011.

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Baryshnikov, G.V., Minaev, B.F., Minaeva, V.A. et al. Theoretical study of the dimerization of rhodanine in various tautomeric forms. Chem Heterocycl Comp 47, 1268–1279 (2012). https://doi.org/10.1007/s10593-012-0902-9

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  • DOI: https://doi.org/10.1007/s10593-012-0902-9

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