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Noncovalent interactions in N-methylurea crystalline hydrates

  • Aleksandr S. Kazachenko EMAIL logo , Noureddine Issaoui , Utkirjon Holikulov , Omar M. Al-Dossary , Ilya S. Ponomarev , Anna S. Kazachenko , Feride Akman und Leda G. Bousiakou
Veröffentlicht/Copyright: 4. Dezember 2023
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 238 Heft 1

Abstract

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.

Keywords: N-methylurea; crystalline hydrate; DFT; QTAIM; ELF; LOL
Corresponding author: Aleksandr S. Kazachenko, Siberian Federal University, Pr. Svobodny 79, Krasnoyarsk, 660041, Russia; and Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/24, Krasnoyarsk, 660036, Russia, E-mail:

Acknowledgments

The theoretical study was supported by the Researchers Supporting Project no. RSP2023R61, King Saud University, Riyadh, Saudi Arabia. The experimental study was carried out within the budget plan # 0287-2021-0017 for the Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences, on the equipment of the Krasnoyarsk Regional Center for Collective Use, Krasnoyarsk Science Center. The authors are grateful to G.N. Bondarenko for the X-ray study.

  1. Research ethics: In the course of work on this article, the authors did not conduct research on animals and humans in any form.

  2. Informed consent: All co-authors agree to the publication of this material.

  3. Author contribution: Aleksandr S. Kazachenko – Formal analysis, Data Curation, Writing – Original Draft, Writing – Review & Editing, Investigation; Utkirjon Holikulov – Formal analysis, Investigation, Writing - Original Draft; Noureddine Issaoui – Methodology, Investigation, Data Curation, Writing – Original Draft, Writing – Review & Editing; Omar M. Al-Dossary – Formal analysis, Writing – Original Draft; Ilya S. Ponomarev – Methodology, Investigation; Anna S. Kazachenko – Formal analysis, Investigation; Feride Akman – Conceptualization, Methodology, Software, Investigation, Writing – Original Draft, Writing – Review & Editing; Leda G. Bousiakou – Formal analysis, Writing – Original Draft.

  4. Competing interests: The authors declare that they have no conflicts of interest.

  5. Research funding: The theoretical study was supported by the Researchers Supporting Project no. RSP2023R61, King Saud University, Riyadh, Saudi Arabia. This study partially was carried out within the budget plan #0287-2021-0017 for the Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences, on the equipment of the Krasnoyarsk Regional Center for Collective Use, Krasnoyarsk Science Center.

  6. Data availability: Not applicable.

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Received: 2023-08-29
Accepted: 2023-10-08
Published Online: 2023-12-04
Published in Print: 2024-01-29

© 2023 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Review Article
  3. Potential of Gd-based nanocomposites (GdFeO3) as photocatalysts for the degradation of organic pollutants: a review
  4. Original Papers
  5. Bimetallic nanoparticles preparation from metallic organic frameworks, characterization and its applications in reclamation of textile effluents
  6. Chitosan-coated magnetic nanorods and nanospheres: physicochemical characterizations and potential as methotrexate carriers for targeted drug delivery
  7. Green synthesis of copper nanoparticles from agro-waste garlic husk
  8. Noncovalent interactions in N-methylurea crystalline hydrates
  9. Upcycling of the industrial waste as a sustainable source of axenic fungal strain (Aspergillus oryzae) for scale up enzymatic production with kinetic analysis and Box–Behnken design application
  10. Kinetics and outer sphere electron transfer of some metallosurfactants by Fe(CN)64− in microheterogenous medium: a detailed thermodynamic approach
  11. Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies
  12. Effect of ionic strength on DNA–dye interactions of Victoria blue B and methylene green using UV–visible spectroscopy
  13. Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative
https://doi.org/10.1515/zpch-2023-0345
Schlagwörter für diesen Artikel
N-methylurea; crystalline hydrate; DFT; QTAIM; ELF; LOL

Artikel in diesem Heft

  1. Frontmatter
  2. Review Article
  3. Potential of Gd-based nanocomposites (GdFeO3) as photocatalysts for the degradation of organic pollutants: a review
  4. Original Papers
  5. Bimetallic nanoparticles preparation from metallic organic frameworks, characterization and its applications in reclamation of textile effluents
  6. Chitosan-coated magnetic nanorods and nanospheres: physicochemical characterizations and potential as methotrexate carriers for targeted drug delivery
  7. Green synthesis of copper nanoparticles from agro-waste garlic husk
  8. Noncovalent interactions in N-methylurea crystalline hydrates
  9. Upcycling of the industrial waste as a sustainable source of axenic fungal strain (Aspergillus oryzae) for scale up enzymatic production with kinetic analysis and Box–Behnken design application
  10. Kinetics and outer sphere electron transfer of some metallosurfactants by Fe(CN)64− in microheterogenous medium: a detailed thermodynamic approach
  11. Bonding and noncovalent interactions effects in 2,6-dimethylpiperazine-1,4-diium oxalate oxalic acid: DFT calculation, topological analysis, NMR and molecular docking studies
  12. Effect of ionic strength on DNA–dye interactions of Victoria blue B and methylene green using UV–visible spectroscopy
  13. Synthesis, X-ray diffraction, DFT, and molecular docking studies of isonicotinohydrazide derivative
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