Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.1016/j.molstruc.2022.133394

Ключевые слова: aim, dft, sulfamic acid, water complexes, x-ray

Аннотация: Sulfamic acid is an essential reagent in organic chemistry. It is used in the synthesis of a large number of substances used in many areas of industry. This study aims to experimentally and theoretically study the nature and energy of interactions of intermolecular bonds between sulfamic acid and water molecules using DFT, NLO, AIM, FTIR and X-ray diffraction analysis. The geometry optimization of aqueous complexes of sulfamic acid with a content of water molecules from 1 to 8 was carried out in the gas phase using the DFT B3LYP/6-311 ++ G (d,p) and PBE-D3/6-311++G(d,p) methods. Thermodynamic studies and non-linear optical (NLO) propriety of the title compound have also been investigated. The nature of the molecular interactions between water and sulfamic acid via hydrogen bonds has been investigated using the Atoms in Molecules (AIM) method. X-ray diffraction analysis confirmed that sulfamic acid is monocrystalline, while sulfamic acid/water complexes are crystalline in nature. It is shown that with an increase in the number of water molecules in aqueous complexes of sulfamic acid, there is a uniform increase in the values of Heat Capacity, Entropy, Energy of complexes and Interaction energy. It is shown that all interactions of hydrogen bonds in all SAA- (H2O) 1-8 complexes have binding energies in the range from -1.31 to -154.91 kJ mol−1. © 2022 Elsevier B.V.

Журнал: Journal of Molecular Structure

Выпуск журнала: Vol. 1265

Номера страниц: 133394

ISSN журнала: 00222860

Издатель: Elsevier B.V.

• Kazachenko A.S. (Siberian Federal University, Svobodny av., 79, Krasnoyarsk, 660041, Russian Federation; Federal Research Center “Krasnoyarsk Science Center SB RAS”, Institute of Chemistry and Chemical Technology SB RAS, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation)
• Medimagh M. (Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir, 5079, Tunisia)
• Issaoui N. (Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir, 5079, Tunisia)
• Al-Dossary O. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia)
• Wojcik M.J. (Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, Krakow, 30-387, Poland)
• Kazachenko A.S. (Siberian Federal University, Svobodny av., 79, Krasnoyarsk, 660041, Russian Federation)
• Miroshnokova A.V. (Siberian Federal University, Svobodny av., 79, Krasnoyarsk, 660041, Russian Federation; Federal Research Center “Krasnoyarsk Science Center SB RAS”, Institute of Chemistry and Chemical Technology SB RAS, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation)
• Malyar Y.N. (Siberian Federal University, Svobodny av., 79, Krasnoyarsk, 660041, Russian Federation; Federal Research Center “Krasnoyarsk Science Center SB RAS”, Institute of Chemistry and Chemical Technology SB RAS, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation)

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