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

Zeyrek C. T., Unver H., ARPACI Ö., BOYACIOĞLU B., Elmali A.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.60, no.2, pp.241-254, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 60 Issue: 2
  • Publication Date: 2019
  • Doi Number: 10.1134/s0022476619020094
  • Journal Name: JOURNAL OF STRUCTURAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.241-254
  • Keywords: benzoxazoles, spectroscopy, DFT calculations, organic light-emitting element, FT-IR, AB-INITIO, BASIS-SET, RAMAN, BENZOXAZOLE, DERIVATIVES, COMPLEXES, ANALOGS, HOMO, LUMO
  • Ankara University Affiliated: Yes

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.