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


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2019 Pleiades Publishing, Ltd.