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Theoretical Study of the Electronic Structure and Spectral Properties of the 2,5-diphenyloxazole (ppo) Molecule Using Quantum Chemical Methods

Year: 2025

Type: article

Abstract: 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).

Source: Research Focus International Scientific Journal

DOI: 10.66073/researchfocus.v4i11.1828

Authors: X.Z.Botirov, U.J. Turdiyev, T.Y. Murodov, I.A. Raxmatullayev, P. Xong

Institutions: Karshi State University, Alfraganus University, Anqing Normal University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

OpenAlex ID: W7210273555

FWCI:

Cites: 7

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Related to: 10