Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties
JOURNAL OF STRUCTURAL CHEMISTRY, cilt.60, sa.2, ss.241-254, 2019 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 60 Sayı: 2
- Basım Tarihi: 2019
- Doi Numarası: 10.1134/s0022476619020094
- Dergi Adı: JOURNAL OF STRUCTURAL CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.241-254
- Anahtar Kelimeler: benzoxazoles, spectroscopy, DFT calculations, organic light-emitting element, FT-IR, AB-INITIO, BASIS-SET, RAMAN, BENZOXAZOLE, DERIVATIVES, COMPLEXES, ANALOGS, HOMO, LUMO
- Ankara Üniversitesi Adresli: Evet
Özet
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.