Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2024

Идентификатор DOI: 10.1515/zpch-2023-0345

Ключевые слова: N-methylurea, crystalline hydrate, dft, QTAIM, elf, LoL

Аннотация: <jats:title>Abstract</jats:title> <jats:p>Urea and its derivatives play a significant role in modern organic chemistry and find application in various fields. This study presents the results of investigations of N-methylurea crystalline hydrates. Initial N-methylurea and its crystalline hydrates have been examined by FTIR spectroscopy and X-ray diffraction analysis. It has been found that the incorporation of water molecules into N-methylurea crystals leads to a shift of intensity peaks in both the FTIR spectra and X-ray diffraction patterns. Methylurea crystalline hydrates in the gaseous phase have been additionally explored within the density functional theory at the B3LYP/6-31+G(d,p) level and the theory of atoms in molecules. The nature of water and methylurea molecular interactions via hydrogen bonds have been studied using the electron localization function and noncovalent reduced density gradient. The thermodynamic and nonlinear optical properties of methylurea crystalline hydrate have been determined. The atoms in molecules, electron localization functions, and localized orbital locator topological analyses have been carried out to elucidate the nature of hydrogen bonds in methylurea crystalline hydrates.</jats:p>

Журнал: Zeitschrift fur Physikalische Chemie

Выпуск журнала: Т.238, №1

Номера страниц: 89-114

ISSN журнала: 09429352

Место издания: Munich

Издатель: Oldenbourg Wissenschaftsverlag GmbH

• Kazachenko Aleksandr S. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk, 660036, Russia)
• Issaoui Noureddine (Laboratory of Quantum and Statistical Physics, Faculty of Sciences, University Monastir, Monastir, 5079, Tunisia)
• Holikulov Utkirjon (Department of Optics and Spectroscopy, Samarkand State University, 15 University Blvd., Samarkand, 140104, Uzbekistan)
• Al-Dossary Omar M. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia)
• Ponomarev Ilya S. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk, 660036, Russia)
• Kazachenko Anna S. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk, 660036, Russia)
• Akman Feride (Vocational School of Food, Agriculture and Livestock, University of Bingöl, Bingöl, 12000, Türkiye)
• Bousiakou Leda G. (IMD Laboratories Co, R&amp;D Section, Lefkippos Technology Park, NCSR Demokritos PO Box 60037, Athens, 15130, Greece)

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