Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties
- Autores: Zeyrek C.T.1, Ünver H.2, Temiz-Arpaci O.3, Boyacioglu B.4, Elmali A.5
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Afiliações:
- Department of Training and Application, Ankara Nuclear Research and Training Center
- Department of Physics, Faculty of Sciences
- Department of Pharmaceutical Chemistry, Faculty of Pharmacy
- Vocational School of Health Services
- Department of Physics Engineering, Faculty of Engineering
- Edição: Volume 60, Nº 2 (2019)
- Páginas: 241-254
- Seção: Article
- URL: https://bakhtiniada.ru/0022-4766/article/view/162052
- DOI: https://doi.org/10.1134/S0022476619020094
- ID: 162052
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Resumo
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.
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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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