Non-covalent interactions in binary mixtures of sulfamic acid and methylurea DOI
Utkirjon Holikulov, Аleksandr S. Kazachenko, Noureddine Issaoui

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127788 - 127788

Published: May 1, 2025

Language: Английский

Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses DOI

А. Jumabaev,

Stève–Jonathan Koyambo-Konzapa, H. Hushvaktov

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(10)

Published: Sept. 25, 2024

Language: Английский

Citations

7
Molecular structure, vibrational spectral assignments, MEP, HOMO-LUMO, AIM, NCI, RDG, ELF, LOL properties of acetophenone and for its solutions based on DFT calculations DOI

А. Jumabaev,

Bekzod Khudaykulov, Utkirjon Holikulov

et al.

Optical Materials, Journal Year: 2025, Volume and Issue: unknown, P. 116683 - 116683

Published: Jan. 1, 2025

Language: Английский

Citations

1
INFLUENCE OF DIELECTRIC ENVIRONMENTS ON RAMAN NON-COINCIDENCE EFFECTS IN THE C=O STRETCHING AND NH2 BENDING MODES OF FORMAMIDE DOI

А. Jumabaev,

Utkirjon Holikulov,

Shavkat Yormatov

et al.

Vibrational Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 103767 - 103767

Published: Jan. 1, 2025

Language: Английский

Citations

0
Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study DOI
Аleksandr S. Kazachenko, Utkirjon Holikulov, Noureddine Issaoui

et al.

Published: Jan. 1, 2025

Hydroxyethyl urea is an important derivative that finds wide application in various fields from cosmetics to a component of low-freezing batteries. In all areas its application, special attention paid non-covalent interactions with water. this work, we investigated the hydroxyethyl water, and also obtained studied crystal hydrate substance. The hydrates were by experimental theoretical methods. Thus, introduction water molecules into hydroxyethylurea leads broadening peaks characteristic FTIR, on diffractograms it affects change intensity. From calculation results, can be seen hydrogen (H) atoms bonded nitrogen HEU represents nucleophilic region. area around oxygen (O) representing electrophilic O-H...O bond lengths clusters range 1.685 2.066 Å. electron density 0.0178 0.0456 au. energy between 3,891 13,491 kcal/mol. N-H...O 1.900 2.116 0.0185 0.0287 Energy 3,671 6,808 RDG results analysis show bonding dominant formation HEU-n∙W (n=1-12) clusters.

Language: Английский

Citations

0
Raman and DFT study of non-covalent interactions in liquid benzophenone and its solutions DOI Open Access
Bekzod Khudaykulov,

A. Norkulov,

Utkirjon Holikulov

et al.

Low Temperature Physics, Journal Year: 2025, Volume and Issue: 51(2), P. 220 - 230

Published: Feb. 1, 2025

Analysis of intermolecular interactions in liquid benzophenone and its solutions acetone acetic acid by Raman spectroscopy quantum-chemical simulation is presented. The results the experiment show that binary benzophenone, a red shift was observed for C ˭ O stretching band, blue C–H breathing bands. Such shifts were predicted to occur due weak (non-classical) hydrogen bonds C–H⋅⋅⋅O type between solvent molecules. nature strength solute-solvent are discussed. electron density distribution complexes with molecules visualized using molecular electrostatic potential surface. electronic properties characterized frontier orbitals localization functions.

Language: Английский

Citations

0
Non-covalent interactions in binary mixtures of sulfamic acid and methylurea DOI
Utkirjon Holikulov, Аleksandr S. Kazachenko, Noureddine Issaoui

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127788 - 127788

Published: May 1, 2025

Language: Английский

Citations

0