Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2014

Идентификатор DOI: 10.1016/j.molstruc.2014.04.024

Ключевые слова: 5-(Isopropylidene)-2-thiobarbituric acid, Synthesis, Thiobarbituric acid, X-ray diffraction, Infrared spectroscopy, Thermography, Acetone, Differential scanning calorimetry, Hydrogen bonds, Molecules, Single crystals, Synthesis (chemical), Thermography (temperature measurement), Thermogravimetric analysis, X ray diffraction, 2-thiobarbituric acid, Ambient conditions, Mass spectrometric analysis, Polymorphic modifications, Structural parameter, X-ray diffraction method, X-ray single crystal, Thermodynamic stability

Аннотация: 5-(Isopropylidene)-2-thiobarbituric acid (1), C7H8N2O2S, has been crystallized by reacting 2-thiobarbituric acid with excessing acetone for 5-6 days under ambient conditions. The pale yellow crystals have been investigated using X-ray single crystal and powder techniques and characterized by differential scanning calorimetry, thermogravimetry and infrared spectroscopy. The compound crystallizes in the monoclinic system with a = 8.8268(19) angstrom, b = 12.044(3) angstrom, c = 8.0998(19) angstrom, beta = 105.388(6)degrees, Z = 4, V = 830.2(3) angstrom(3), space group P2(1/)c. The geometric parameters of the heterocycle of the molecule 1 are similar to those found previously for the molecule of thionedicarbonyl tautomer in polymorphic modifications of 2-thiobarbituric acid. Infrared spectroscopy also evidences the thionedicarbonyl structure of the 1 heterocyclic ring. Intermolecular N-H center dot center dot center dot O hydrogen bonds join the molecules in the chains along b axis. The 1 compound is thermally stable up to 230.0 degrees C and melts with decomposition at 261.4 degrees C. The results of mass spectrometric analysis are consistent with the structural parameters found by X-ray diffraction methods. (C) 2014 Elsevier B.V. All rights reserved.

Журнал: JOURNAL OF MOLECULAR STRUCTURE

Выпуск журнала: Vol. 1068

Номера страниц: 216-221

ISSN журнала: 00222860

Место издания: AMSTERDAM

Издатель: ELSEVIER SCIENCE BV

• Golovnev N.N. (Siberian Federal University)
• Vladimirova N.I. (Siberian Federal University)
• Molokeev M.S. (Kirensky Institute of Physics SB RAS, Bld. 38)
• Tarasova L.S. (Krasnoyarsk Scientific Centre SD RAS, Bld. 45)
• Atuchin V.V. (Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University)

• Web of Science Core Collection
• Scopus
• Ядро РИНЦ (eLIBRARY.RU)