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 : 17 | Download : 7

Publication Date : 2023-04-30

Article Type : Research Paper

Abstract :Organic compounds like 2,2’-Bithiophene insert ignore into journalissuearticles values(with a synonym. 2,2\`-bithienyl, 2,2\`-dithienyl);-containing bisinsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(FT-IR); and FT-Raman spectrometers. Meanwhile, the molecular geometric parameters, the spectral wavenumbers, HOMO-LUMO analysis and the molecular electrostatic potential insert ignore into journalissuearticles values(MEP); of the 2,2\`-Bithiophene molecule were computed at the B3LYP/ 6-311++G insert ignore into journalissuearticles values(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