THEORETICAL STUDY OF THE DIMERIZATION OF RHODANINE IN VARIOUS TAUTOMERIC FORMS

Authors

  • Г. В. Барышников B. Khmelnytsky Cherkasy National University
  • Б. Ф. Минаев B. Khmelnytsky Cherkasy National University
  • В. А. Минаева B. Khmelnytsky Cherkasy National University
  • А. Т. Подгорная B. Khmelnytsky Cherkasy National University

DOI:

https://doi.org/10.1007/1372

Keywords:

rhodanine dimers, rhodanine, QTAIM method, hydrogen bond, density functional theory, solvation energy

Abstract

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.

Authors: G. V. Baryshnikov, B. F. Minaev, V. A. Minaeva, and A. T. Podgornaya.

English translation in Chemistry of Heterocyclic Compounds, 2011, 47 (10), pp 1268-1279

http://link.springer.com/article/10.1007/s10593-012-0902-9

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Published

2013-12-13

Issue

No. 10 (2011)

Section

Original Papers