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

doi:10.66073/researchfocus.v4i11.1828

ARTICLE 2025 Vol 4 · No 11 EN 8bab7c23487e

THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND SPECTRAL PROPERTIES OF THE 2,5-DIPHENYLOXAZOLE (PPO) MOLECULE USING QUANTUM CHEMICAL METHODS

ТЕОРЕТИЧЕСКОЕ ИССЛЕДОВАНИЕ ЭЛЕКТРОННОЙ СТРУКТУРЫ И СПЕКТРАЛЬНЫХ СВОЙСТВ МОЛЕКУЛЫ 2,5-ДИФЕНИЛОКСАЗОЛА (PPO) С ИСПОЛЬЗОВАНИЕМ КВАНТОВО-ХИМИЧЕСКИХ МЕТОДОВ | 2,5-DIFENILOKSAZOL (PPO) MOLEKULASINING ELEKTRON TUZILISHI VA SPEKTRAL XOSSALARINI KVANT-KIMYOVIY USULLAR YORDAMIDA NAZARIY TADQIQ ETISH

X.Z.Botirov Karshi State University
U.J. Turdiyev Karshi State University
T.Y. Murodov Karshi State University
I.A. Raxmatullayev Alfraganus University
P. Xong Anqing Normal University

Research Focus International Scientific Journal, 4(11), 41–48 · ISSN 2181-3833

To‘liq matn (PDF) 741 KB DOI Nashriyot sahifasi

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).

Kalit so‘zlar

PPO DFT Gaussian 09 HOMO-LUMO infrared spectrum Raman spectrum

Iqtibos keltirish

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 International Scientific Journal, 4(11), 41–48. https://doi.org/10.66073/researchfocus.v4i11.1828

Identifikator: https://rf-library.uz/article/8bab7c23487e/theoretical-study-of-the-electronic-structure-and-spectral-properties-of-the-2
DOI: 10.66073/researchfocus.v4i11.1828
Litsenziya: Copyright (c) 2025 Research Focus International Scientific Journal
Nashriyot: LLC Ilm-fan va innovatsiyalar akademiyasi
Repozitoriyga qo‘shildi: 2026-08-07