Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties
- Authors: Zeyrek C.T.1, Ünver H.2, Temiz-Arpaci O.3, Boyacioglu B.4, Elmali A.5
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Affiliations:
- 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
- Issue: Vol 60, No 2 (2019)
- Pages: 241-254
- Section: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/162052
- DOI: https://doi.org/10.1134/S0022476619020094
- ID: 162052
Cite item
Abstract
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.
About the authors
C. T. Zeyrek
Department of Training and Application, Ankara Nuclear Research and Training Center
Author for correspondence.
Email: zeyrek@taek.gov.tr
Turkey, Beşevler
H. Ünver
Department of Physics, Faculty of Sciences
Author for correspondence.
Email: huseyin.unver@ankara.edu.tr
Turkey, Beşevler
O. Temiz-Arpaci
Department of Pharmaceutical Chemistry, Faculty of Pharmacy
Author for correspondence.
Email: Ozlem.Temiz@pharmacy.ankara.edu.tr
Turkey, Beşevler
B. Boyacioglu
Vocational School of Health Services
Email: Ozlem.Temiz@pharmacy.ankara.edu.tr
Turkey, Kecioren-Ankara
A. Elmali
Department of Physics Engineering, Faculty of Engineering
Email: Ozlem.Temiz@pharmacy.ankara.edu.tr
Turkey, Beşevler
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