Статья

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

Аleksandr S. KazachenkoInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaNoureddine IssaouiLaboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir 5079 TunisiaAbir SagaamaLaboratory of Quantum and Statistical Physics (LR18ES18), Faculty of Sciences, University of Monastir, Monastir 5079 TunisiaYuriy N. MalyarInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaOmar M. Al-DossaryDepartment of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh 11451, Saudi ArabiaLeda G. BousiakouIMD Laboratories Co, R&D Section, Lefkippos Technology Park, NCSR Demokritos PO Box 60037, 15130 Athens, GreeceAnna S. KazachenkoInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaAnna S. KazachenkoInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaAngelina V. MiroshnokovaInstitute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk 660036, RussiaZhouyang XiangState Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou 510640, China

2022en

ABI

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 increases 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.

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Идентификаторы

DOI: 10.1016/j.jksus.2022.102350

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Цитирований: 9Использованных источников: 0

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