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Hydrogen bonds interactions in biuret-water clusters: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NLO analysis

Описание

Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.1016/j.jksus.2022.102350

Ключевые слова: biuret, clusters, dft, qtaim, rdg, water

Аннотация: In this work, we studied intermolecular aqueous clusters of biuret, an important urea derivative. FTIR showed an increase in the intensity of absorption bands when water molecules are introduced into the biuret. X-ray diffraction analysis showed that the introduction of water molecules into the biuret structure significantly increaПоказать полностьюses the intensity of the bands on the diffraction patterns in the range from 14 to 65 2˚⊖. Aqueous biuret clusters have also been studied in the gas phase by theoretical methods: density functional theory and Atoms in Molecules (AIM) using the DFT level B3LYP/6–31 + G (d, p). The nature of molecular interactions between water and biuret through hydrogen bonds was also investigated using the electron localization function (ELF) and non-covalent reduced density gradient (NC-RDG). The thermodynamic and Non-linear optical properties of biuret-water clusters were performed also. © 2022 The Author(s)

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Издание

Журнал: Journal of King Saud University - Science

Выпуск журнала: Vol. 34, Is. 8

Номера страниц: 102350

ISSN журнала: 10183647

Издатель: Elsevier B.V.

Персоны

  • Kazachenko A.S. (Siberian Federal University, pr. Svobodny, 79, Krasnoyarsk, 660041, Russian Federation, Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University of the Ministry of Healthcare of the Russian Federation, St. Partizan Zheleznyak, Bld. 1, Krasnoyarsk, 660022, Russian Federation)
  • Issaoui N. (Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir, 5079, Tunisia)
  • Sagaama A. (Laboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir, 5079, Tunisia)
  • Malyar Y.N. (Siberian Federal University, pr. Svobodny, 79, Krasnoyarsk, 660041, Russian Federation, Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation)
  • Al-Dossary O. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia)
  • Bousiakou L.G. (IMD Laboratories Co, R&D Section, Lefkippos Technology Park, NCSR Demokritos, PO Box 60037, Athens, 15130, Greece)
  • Kazachenko A.S. (Siberian Federal University, pr. Svobodny, 79, Krasnoyarsk, 660041, Russian Federation)
  • Miroshnokova A.V. (Siberian Federal University, pr. Svobodny, 79, Krasnoyarsk, 660041, Russian Federation, Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation)
  • Xiang Z. (State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou, 510640, China)

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