Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations

Norkulov, A.

O‘zbekiston fizika jurnali · 2024-yil

Annotatsiya

The formation mechanism of methylglyoxal monomers, dimers, trimers, methylglyoxal+benzene, and methylglyoxal+ethanol complexes was investigated using the density functional theory (DFT) approach and the B3LYP/6-311++G(d, p) functional set. Methylglyoxal has two C=O stretching vibrations, and in solvents, the intensity of the first C=O vibration band increased sharply, and the intensity of the second C=O vibration band decreased. This is due to the C=O···H hydrogen bond formed between methylglyoxal+benzene/ethanol solvents. Also, the calculations showed that among the molecules of methyglyoxal+benzene/ethanol mainly weak interactions, i.e. Van der Waals interactions, play a dominant role. Calculations are shown the complex formation energy increases as the number of molecules increases, but the average hydrogen bond energy corresponding to each bond remains unchanged. Also, the DFT method was used to study molecular structure, quantum chemical parameters such as Mulliken atomic charge distribution, atoms in molecules (AIM), reduced density gradient (RDG) and noncovalent interaction (NCI), electron localization functions (ELF), and localized orbital locator (LOL).

Maqola ma’lumotlari
MualliflarNorkulov, A.
JurnalO‘zbekiston fizika jurnali
NashriyotЎзбекистон Республикаси Фанлар академияси
ISSN1025-8817, 2181-077X
Nashr sanasi2024-10-13
Jild26
Son3
TilIngliz
Ilmiy sohaFizika-matematika
DOI10.52304/.v26i3.543
Indeksga qo‘shilgan2026-08-26

DOI: 10.52304/.v26i3.543 · Maqolaning asl sahifasi

Kalit so‘zlar

комбинационное рассеяние света, расчеты ab initio, водородная связь, молекулярный электростатический потенциал, функция локализации электрона, локатор орбиталей, диаграмма RDG, распределение заряда Маллекена, метилглиоксаль, бензол, этанол, Raman, ab initio calculations, hydrogen bonding, molecular electrostatic potential, electron localization function, orbital locator, RDG diagram, Mulleken charge distribution, methylglyoxal, benzene, ethanol

Ilmiy soha

Fizika-matematika

Iqtibos keltirish

APANorkulov, A. (2024). Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations. O‘zbekiston fizika jurnali, 26(3). https://doi.org/10.52304/.v26i3.543
GOST (OAK)Norkulov, A. Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations // O‘zbekiston fizika jurnali. – 2024. – T. 26, № 3. – DOI: 10.52304/.v26i3.543.
MLANorkulov, A. “Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations.” O‘zbekiston fizika jurnali, 26(3), 2024. https://doi.org/10.52304/.v26i3.543
ChicagoNorkulov, A. “Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations.” O‘zbekiston fizika jurnali, 26(3) (2024). https://doi.org/10.52304/.v26i3.543
HarvardNorkulov, A (2024) ‘Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations’, O‘zbekiston fizika jurnali, 26(3). https://doi.org/10.52304/.v26i3.543
BibTeX
@article{norkulova2024,
  title = {Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations},
  author = {Norkulov, A.},
  journal = {O‘zbekiston fizika jurnali},
  year = {2024},
  volume = {26},
  number = {3},
  doi = {10.52304/.v26i3.543},
  url = {https://doi.org/10.52304/.v26i3.543}
}

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