QUANTUM CHEMICAL INVESTIGATION OF TAUTOMERIC EQUILIBRIA OF FLUORESCEINE DYES IN DMSO

Authors

  • А. В. Лебедь Харьковский национальный университет имени В.Н. Каразина
  • А. В. Бирюков Харьковский национальный университет имени В.Н. Каразина
  • Н. О. Мчедлов-Петросян Харьковский национальный университет имени В.Н. Каразина

DOI:

https://doi.org/10.1007/1610

Keywords:

aminofluoresceine, tetranitrofluoresceine, fluoresceine, eosine, quantum-chemical calculations, tautomery of ions and molecules in solution

Abstract

The relative thermodynamic stability of different tautomers of neutral and anionic forms of fluoresceine, its 2,4,5,7-tetrabromoderivative (eosine), as well as sulfofluoresceine, 4'- and 5'-aminofluoresceines, and 2,4,5,7-tetranitrofluoresceine in DMSO was evaluated on the basis of quantum chemical investigation. In some cases, the calculations were carried out for gas phase and aqueous solutions. These results, obtained for 39 structures (15 of them investigated by quantum chemical methods for the first time), are in good agreement with earlier published experimental data.

How to Cite
Lebed, A. V.; Biryukov, A. V.; Mchedlov-Petrossyan, N. O. Chem. Heterocycl. Compd. 2014, 50, 336. [Khim. Geterotsikl. Soedin. 2014, 367.]

For this article in the English edition see DOI 10.1007/s10593-014-1481-8

Author Biographies

А. В. Лебедь, Харьковский национальный университет имени В.Н. Каразина

Александр Валентинович Лебедь

доцент кафедры физической химии

Н. О. Мчедлов-Петросян, Харьковский национальный университет имени В.Н. Каразина

Николай Отарович Мчедлов-Петросян

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Published

2014-03-17

Issue

No. 3 (2014)

Section

Original Papers