Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations

Jumabaev, A., Absanov, A.A., Khudaykulov, B.B., Ernazarov, Z.I.

O‘zbekiston fizika jurnali · 2024-yil

Annotatsiya

In this work, on the example of butyl acetate, the nature of intermolecular interactions was studied using vibrational spectroscopy (Raman and FTIR) and non-empirical calculations. The geometric structures of the most stable dimer and trimer aggregates of butyl acetate were optimized using the Density Functional Theory (DFT) method based on the B3LYP/6-311++G(d,p) basis set. Molecular aggregations in liquid butyl acetate were shown to be formed by dipole-dipole interactions and weak C-H…O hydrogen bonds. A potential energy distribution (PED) analysis was performed for the butyl acetate molecule, and experimental and calculated frequencies were found to be in good agreement. Frontier molecular orbitals such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the butyl acetate molecule were analyzed.

Maqola ma’lumotlari
MualliflarJumabaev, A., Absanov, A.A., Khudaykulov, B.B., Ernazarov, Z.I.
JurnalO‘zbekiston fizika jurnali
NashriyotЎзбекистон Республикаси Фанлар академияси
ISSN1025-8817, 2181-077X
Nashr sanasi2024-01-17
Jild25
Son4
TilIngliz
Ilmiy sohaFizika-matematika
DOI10.52304/.v25i4.471
Indeksga qo‘shilgan2026-08-26

DOI: 10.52304/.v25i4.471 · Maqolaning asl sahifasi

Kalit so‘zlar

бутилацетат, комбинационное рассеяние света, FTIR, водородная связь, DFT, PED-анализ, butyl acetate, Raman spectroscopy, FTIR, hydrogen bonding, DFT, PED analysis

Ilmiy soha

Fizika-matematika

Iqtibos keltirish

APAJumabaev, A., Absanov, A.A., Khudaykulov, B.B., & Ernazarov, Z.I. (2024). Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations. O‘zbekiston fizika jurnali, 25(4). https://doi.org/10.52304/.v25i4.471
GOST (OAK)Jumabaev, A. va b. Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations // O‘zbekiston fizika jurnali. – 2024. – T. 25, № 4. – DOI: 10.52304/.v25i4.471.
MLAJumabaev, A., Absanov, A.A., Khudaykulov, B.B., and Ernazarov, Z.I. “Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations.” O‘zbekiston fizika jurnali, 25(4), 2024. https://doi.org/10.52304/.v25i4.471
ChicagoJumabaev, A., Absanov, A.A., Khudaykulov, B.B., and Ernazarov, Z.I. “Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations.” O‘zbekiston fizika jurnali, 25(4) (2024). https://doi.org/10.52304/.v25i4.471
HarvardJumabaev, A., Absanov, A.A., Khudaykulov, B.B., and Ernazarov, Z.I (2024) ‘Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations’, O‘zbekiston fizika jurnali, 25(4). https://doi.org/10.52304/.v25i4.471
BibTeX
@article{jumabaeva2024,
  title = {Investigation of intermolecular interactions in butyl acetate using vibrational spectroscopy and non-empirical calculations},
  author = {Jumabaev, A. and Absanov, A.A. and Khudaykulov, B.B. and Ernazarov, Z.I.},
  journal = {O‘zbekiston fizika jurnali},
  year = {2024},
  volume = {25},
  number = {4},
  doi = {10.52304/.v25i4.471},
  url = {https://doi.org/10.52304/.v25i4.471}
}

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