Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods

Jumabaev, A., Absanov, A.A., Norkulov, A.M., Ernazarov, Z.I., Kodirov, Kh.A.

O‘zbekiston fizika jurnali · 2026-yil

Annotatsiya

This study focuses on the evolution of intermolecular interactions in propionic acid (PrAc)-acetonitrile (ACN) mixtures, combining Raman spectroscopy, two-dimensional correlationspectroscopy (2D-COS), and quantum chemical modeling. Changes in composition werefound to strongly influence the vibrational response of the system, as reflected by noticeableshifts and intensity redistributions in the ν(C=O), ν(C≡N), and C–H regions. Such spectral behavior points to the formation of hydrogen-bonded structures accompanied by dipole-dipolecoupling between the components. Analysis of the synchronous 2D-COS spectra indicates thatthe carbonyl vibrational region responds most prominently to compositional variation. In contrast, the asynchronous spectra provide evidence that these spectral modifications do not occursimultaneously but instead follow a well-defined sequence. Complementary quantum chemicalresults reveal that complex formation is associated with a redistribution of electron density, aswell as systematic changes in global reactivity parameters and electronic structure. From abroader perspective, these findings suggest that the interplay of intermolecular forces in thePrAc–ACN system drives a progressive reorganization of the solution at the molecular level,rather than simple mixing behavior.

Maqola ma’lumotlari
MualliflarJumabaev, A., Absanov, A.A., Norkulov, A.M., Ernazarov, Z.I., Kodirov, Kh.A.
JurnalO‘zbekiston fizika jurnali
NashriyotЎзбекистон Республикаси Фанлар академияси
ISSN1025-8817, 2181-077X
Nashr sanasi2026-08-04
Jild28
Son2
TilIngliz
Ilmiy sohaFizika-matematika
DOI10.52304/.v28i2.653
Indeksga qo‘shilgan2026-08-26

DOI: 10.52304/.v28i2.653 · Maqolaning asl sahifasi

Kalit so‘zlar

рамановская спектроскопия, ab initio расчёты, 2D-COS, FMO, HOMO, LUMO, пропионовая кислота, ацетонитрил, атомные заряды Малликена, Raman, ab-initio calculations, 2D-COS, FMO, HOMO, LUMO, propionic acid, acetonitrile, mulliken atomic charges

Ilmiy soha

Fizika-matematika

Iqtibos keltirish

APAJumabaev, A., Absanov, A.A., Norkulov, A.M., Ernazarov, Z.I., & Kodirov, Kh.A. (2026). Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods. O‘zbekiston fizika jurnali, 28(2). https://doi.org/10.52304/.v28i2.653
GOST (OAK)Jumabaev, A. va b. Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods // O‘zbekiston fizika jurnali. – 2026. – T. 28, № 2. – DOI: 10.52304/.v28i2.653.
MLAJumabaev, A., Absanov, A.A., Norkulov, A.M., Ernazarov, Z.I., and Kodirov, Kh.A. “Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods.” O‘zbekiston fizika jurnali, 28(2), 2026. https://doi.org/10.52304/.v28i2.653
ChicagoJumabaev, A., Absanov, A.A., Norkulov, A.M., Ernazarov, Z.I., and Kodirov, Kh.A. “Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods.” O‘zbekiston fizika jurnali, 28(2) (2026). https://doi.org/10.52304/.v28i2.653
HarvardJumabaev, A., Absanov, A.A., Norkulov, A.M., Ernazarov, Z.I., and Kodirov, Kh.A (2026) ‘Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods’, O‘zbekiston fizika jurnali, 28(2). https://doi.org/10.52304/.v28i2.653
BibTeX
@article{jumabaeva2026,
  title = {Study of structural and electronic changes in propionic acidacetonitrile mixtures using Raman, 2D-COS, and ab initio methods},
  author = {Jumabaev, A. and Absanov, A.A. and Norkulov, A.M. and Ernazarov, Z.I. and Kodirov, Kh.A.},
  journal = {O‘zbekiston fizika jurnali},
  year = {2026},
  volume = {28},
  number = {2},
  doi = {10.52304/.v28i2.653},
  url = {https://doi.org/10.52304/.v28i2.653}
}

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