Библиографическое описание:Non-covalent interactions in binary mixtures of sulfamic acid and methylurea : научное издание / U. Holikulov, Aleksandr S. Kazachenko, N. ISSAOUI [et al.]. - Текст : непосредственный // Journal of Molecular Liquids. - 2025. - Т. 433, № . - P. 127788. - ISSN 0167-7322. - ISSN 1873-3166, DOI 10.1016/j.molliq.2025.127788.
Аннотация:This study investigates the nature and strength of non-covalent interactions in binary mixtures of methylurea (MeU) and sulfamic acid (SA) using a combination of experimental and computational approaches. The electronic properties of methylurea (MeU) and its clusters with sulfamic acid molecules (MeU-n∙SA, n = 1–5), such as molecular electrostatic potential surface (MEPS) and frontier molecular orbitals (FMOs), were studied using density functional theory (DFT) at the B3LYP-D3/6–311++G(d,p) level. The topological parameters of the electron density at the critical points of hydrogen bonding in the MeU-n∙SA (n = 1–5) molecular clusters and the nature of the hydrogen bonding were evaluated using Atoms in Molecules (AIM), Reduced Density Gradient (RDG), and Electron Localized Functions (ELF) analyses. The results of topological analysis showed that the O–H…O and N–H…O hydrogen bonds are responsible for the stability of the geometry of the MeU-n∙SA (n = 1–5) molecular clusters. Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) were used to study the influence of non-covalent interactions on the vibrational spectra and crystal structure of the binary mixture of MeU and SA.
Издательство:Elsevier Science Publishing Company, Inc.
Источник:Journal of Molecular Liquids
Выпуск:Т. 433
Номера страниц:127788
Держатель оригинала документа:Institute of Chemistry and Chemical Technology, King Saud University, Professor V. F. Voino-Yasenetsky Krasnoyarsk State Medical University of the Ministry of Healthcare of the Russian Federation, Reshetnev Siberian State University of Science and Technology, Samarkand State University, Siberian Federal University, South China University of Technology, University Monastir, University of Monastir
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