Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties


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Spectroscopic properties and DFT studies (optimized geometry, vibrational band assignment, MEP analysis, frontier molecular orbitals, NLO effects, and thermodynamic functions) of 5-ethylsulphonyl-2-phenyl-benzoxazole are reported. The DFT calculations are performed by Hartree-Fock (HF) and B3LYP and BYLP functionals with the 6-311++G(d,p) basis set. The compared frequencies are compatible in both theoretical and experimental spectra. HOMO and LUMO levels have been defined. The first order hyperpolarizability of 5-ethylsulphonyl-2-phenyl-benzoxazole is calculated and the promising application in OLED devices is identified for the compound.

Sobre autores

C. Zeyrek

Department of Training and Application, Ankara Nuclear Research and Training Center

Autor responsável pela correspondência
Email: zeyrek@taek.gov.tr
Turquia, Beşevler

H. Ünver

Department of Physics, Faculty of Sciences

Autor responsável pela correspondência
Email: huseyin.unver@ankara.edu.tr
Turquia, Beşevler

O. Temiz-Arpaci

Department of Pharmaceutical Chemistry, Faculty of Pharmacy

Autor responsável pela correspondência
Email: Ozlem.Temiz@pharmacy.ankara.edu.tr
Turquia, Beşevler

B. Boyacioglu

Vocational School of Health Services

Email: Ozlem.Temiz@pharmacy.ankara.edu.tr
Turquia, Kecioren-Ankara

A. Elmali

Department of Physics Engineering, Faculty of Engineering

Email: Ozlem.Temiz@pharmacy.ankara.edu.tr
Turquia, Beşevler

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