Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.3390/molecules28020470

Ключевые слова: ammonium sulfamate, urea, density functional theory, binary system, quantum theory of atoms in molecules

Аннотация: The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate–urea binary system with different component ratios using a combination of experimental (FTIR, XRD, TGA/DSC, and melting point) and theoretical (DFT, QTAIM, ELF, RDG, ADMПоказать полностьюP, etc.) techniques. It is shown that, at a temperature of 100 °C, the system under study remains thermally and chemically stable for up to 30 min. It was established using X-ray diffraction analysis that the heating time barely affects the X-ray characteristics of the system. Data on the aggregate states in specified temperature ranges were obtained with thermal analysis and determination of the melting point. The structures of the ammonium sulfamate–urea system with different component ratios were optimized within the density functional theory. The atom-centered density matrix propagation calculation of the ammonium sulfamate–urea system with different component ratios was performed at temperatures of 100, 300, and 500 K. Regardless of the component ratio, a regular increase in the potential energy variation (curve amplitude) with an increase in temperature from 100 to 500 K was found.

Журнал: Molecules

Выпуск журнала: Т.28, №2

Номера страниц: 470

ISSN журнала: 14203049

Издатель: MDPI

• Kazachenko Aleksandr S. (Department of Biological Chemistry with Courses in Medical, Pharmaceutical and Toxicological Chemistry, Krasnoyarsk State Medical University)
• Issaoui Noureddine (Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir)
• Fetisova Olga Yu. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences)
• Berezhnaya Yaroslava D. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences)
• Al-Dossary Omar M. (Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451)
• Akman Feride (Vocational School of Food, Agriculture and Livestock, University of Bingöl)
• Kumar Naveen (Department of Chemistry, Maharshi Dayanand University, Rohtak 124001)
• Bousiakou Leda G. (IMD Laboratories Co., R&D Section, Lefkippos Technology Park, NCSR Demokritos, P.O. Box 60037)
• Kazachenko Anna S. (Department of Organic and Analytical Chemistry, Siberian Federal University)
• Ionin Vladislav A. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences)
• Elsuf'ev Evgeniy V. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences)
• Miroshnikova Angelina V. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences)

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