Тип публикации: статья из журнала

Год издания: 2016

Идентификатор DOI: 10.1515/hc-2016-0011

Ключевые слова: DFT, thiobarbituric acid, UV-vis

Аннотация: This article deals with spectrophotometric and ab initio studies of 1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro-4Hpyrano[2,3-d]pyrimidin-4-one (HDEAC). Acid-base properties for I = 0.25 and in a strongly acidic solution of HCl (I -> 0) were investigated. The obtained value of pK(a) (5.79 +/- 0.02) and -pK(HПоказать полностью) (1.68 +/- 0.03) show that this compound is a weaker acid than thiobarbituric acid. For interpretation of the spectrophotometric data the ab initio methods with density functional theory at level PBE0/cc-pVDZ/SMD were used. The most energetically favorable structures for neutral and cationic forms of HDEAC were proposed.

Журнал: HETEROCYCLIC COMMUNICATIONS

Выпуск журнала: Vol. 22, Is. 2

Номера страниц: 111-116

ISSN журнала: 07930283

Место издания: BERLIN

Издатель: WALTER DE GRUYTER GMBH

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

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