Theoretical study of the dimerization of rhodanine in various tautomeric forms

被引：0
|
作者：
G. V. Baryshnikov
B. F. Minaev
V. A. Minaeva
A. T. Podgornaya
机构：
[1] B. Khmelnytsky Cherkasy National University,
来源：
Chemistry of Heterocyclic Compounds | 2012年 / 47卷
关键词：
rhodanine dimers; rhodanine; QTAIM method; hydrogen bond; density functional theory; solvation energy;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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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页码：1268 / 1279
页数：11
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