- Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Vol: 27 Issue: 2
- A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods
A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods
Authors : Ebru KARAKAŞ SARIKAYA, Ömer DERELİ, Semiha BAHÇELİ, Feride Pınar ÖZTURAN
Pages : 452-463
Doi:10.16984/saufenbilder.1181968
View : 12 | Download : 3
Publication Date : 2023-04-30
Article Type : Research
Abstract :Organic compounds like 2,2’-Bithiophene (with a synonym. 2,2\'-bithienyl, 2,2\'-dithienyl)-containing bis(dioxaborin) have drawn significant concern in the area of materials science because of their electron affinity and luminescent properties. With this motivation, we have been concentrating on the properties and functions of 2,2\'-Bithiophene. The vibrational frequencies of the molecule 2,2\'-Bithiophene in the solid phase were recorded using the Fourier Transformed-Infrared (FT-IR) and FT-Raman spectrometers. Meanwhile, the molecular geometric parameters, the spectral wavenumbers, HOMO-LUMO analysis and the molecular electrostatic potential (MEP) of the 2,2\'-Bithiophene molecule were computed at the B3LYP/ 6-311++G (d,p) level of the theory. Furthermore, a comparison between experimental and calculated values for the vibrational frequencies of the 2,2\'-Bithiophene molecule exhibits a good agreement.Keywords : 2, 2’-bithiophene, FT-IR and FT-Raman spectroscopies, DFT method, conformational analysis