Acid-Base, Complexing and Spectral Properties of Thiobarbituric Acid and Its 1,3-Derivatives in Aqueous Solutions: Spectrophotometric and Quantum Chemical Approach


Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1007/s10953-016-0525-3

Ключевые слова: DFT, Thiobarbituric acids, UV-Visible spectroscopy, S-donor ligands, UV–Visible spectroscopy

Аннотация: The acid-base properties of 2-thiobarbituric, 1,3-diethyl-, and 1,3-dibutyl-2-thiobarbiturc acids and the thermodynamics of their complexation with Ag(I) ions in aqueous solutions have been investigated using a spectrophotometric technique and ab initio calculations. The free acids primarily exist in keto-form and undergo enolizatiПоказать полностьюon in neutral aqueous solutions. They undergo protonation via free oxygen atoms in acidic conditions. It has been discovered that 1,3-diethyl-2-thiobarbiturc acid behaves as a S-donor ligand under these conditions. The TD-DFT calculations of all the thiobarbiturc acids have revealed pi-pi* transitions from the sulfur and oxygen atoms in the ring. The complexation with Ag(I) ions lead to the transition of the z(2) orbital of silver and pi orbitals of sulfur into pi* orbitals of a ring.

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Выпуск журнала: Vol. 45, Is. 10

Номера страниц: 1453-1467

ISSN журнала: 00959782

Место издания: NEW YORK



  • Lutoshkin M.A. (Institute of Chemistry and Chemical Technology of the Siberian Branch of the RAS)
  • Petrov A.I. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)
  • Golovnev N.N. (Institute of Non-Ferrous Metals and Materials Science,Siberian Federal University)