A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods

Year 2023, Volume: 27 Issue: 2, 452 - 463, 30.04.2023

Ebru Karakaş Sarıkaya , Ömer Dereli , Semiha Bahçeli , Feride Pınar Özturan

https://doi.org/10.16984/saufenbilder.1181968

Cited By: 1

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

Project Number

161710003

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