Theoretical study of the electronic structure and spectral properties of the 2,5-DIPHENYLOXAZOLE (ppo) molecule using quantum chemical methods

X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong, Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов, И.А. Рахматуллаев, П. Хонг, X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong

Research Focus · 2025-yil

Annotatsiya

This theoretical study is aimed at investigating the geometric, electronic and spectral properties of the 2,5-diphenyloxazole (PPO) molecule, which is widely used as a primary organic scintillator in high-energy radiation detectors. In this study quantum chemical methods were used, in particular density functional theory (DFT) with the hybrid B3LYP functional and the 3-21+G* basis set. The calculations were performed with the Gaussian 09 software package, as a result of which the optimal geometry of the molecule and the global minimum energy (-704.379679 Hartree or -19167.1473 eV) were determined. The results show that the PPO molecule possesses high stability, which is confirmed by the HOMO-LUMO energy gap of 4.18 eV (or 0.15362 Hartree).

Maqola ma’lumotlari
MualliflarX.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong, Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов, И.А. Рахматуллаев, П. Хонг, X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong
JurnalResearch Focus
NashriyotВетеринария ИТИ ва “Илм-фан ва инновациялар академияси” МЧЖ
ISSN2181-3833
Nashr sanasi2025-12-05
Jild4
Son11
Betlar41-48
TilIngliz
Ilmiy sohaVeterinariya
DOI10.66073/researchfocus.v4i11.1828
Indeksga qo‘shilgan2026-09-08

DOI: 10.66073/researchfocus.v4i11.1828 · Maqolaning asl sahifasi

Kalit so‘zlar

PPO, DFT, Gaussian 09, HOMO-LUMO, инфракрасный спектр, спектр Рамана, PPO, DFT, Gaussian 09, HOMO-LUMO, infraqizil spektr, Raman spektri, PPO, DFT, Gaussian 09, HOMO-LUMO, infrared spectrum, Raman spectrum

Ilmiy soha

Veterinariya

Iqtibos keltirish

APAX.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong, Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов, И.А. Рахматуллаев, П. Хонг, X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, & P. Xong (2025). THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS. Research Focus, 4(11), 41-48. https://doi.org/10.66073/researchfocus.v4i11.1828
GOST (OAK)X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov va b. THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS // Research Focus. – 2025. – T. 4, № 11. – P. 41-48. – DOI: 10.66073/researchfocus.v4i11.1828.
MLAX.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong, Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов, И.А. Рахматуллаев, П. Хонг, X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, and P. Xong. “THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS.” Research Focus, 4(11), 41-48, 2025. https://doi.org/10.66073/researchfocus.v4i11.1828
ChicagoX.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong, Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов, И.А. Рахматуллаев, П. Хонг, X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, and P. Xong. “THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS.” Research Focus, 4(11), 41-48 (2025). https://doi.org/10.66073/researchfocus.v4i11.1828
HarvardX.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong, Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов, И.А. Рахматуллаев, П. Хонг, X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, and P. Xong (2025) ‘THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS’, Research Focus, 4(11), 41-48. https://doi.org/10.66073/researchfocus.v4i11.1828
BibTeX
@article{xzbotirovujturdiyevtymurodov2025,
  title = {THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS},
  author = {X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov and I.A. Raxmatullayev and P. Xong and Х.З.Ботиров, У.Ж. Турдиев, Т.Й. Муродов and И.А. Рахматуллаев and П. Хонг and X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov and I.A. Raxmatullayev and P. Xong},
  journal = {Research Focus},
  year = {2025},
  volume = {4},
  number = {11},
  pages = {41-48},
  doi = {10.66073/researchfocus.v4i11.1828},
  url = {https://doi.org/10.66073/researchfocus.v4i11.1828}
}

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