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Journals / Sakarya University Journal of Science / 2023 / Cilt: 27 Sayı: 2

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

Ebru KARAKAŞ SARIKAYA
Ömer DERELİ
Semiha BAHÇELİ
Feride Pınar ÖZTURAN
Pages
452–463
Publication Date
2023-04-30
DOI
—
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

Furthermore, a comparison between experimental and calculated values for the vibrational frequencies of the 2,2'-Bithiophene molecule exhibits a good agreement.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data:With this motivation, we have been concentrating on the properties and functions of 2,2'-Bithiophene.
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Conclusion & Impact:Furthermore, a comparison between experimental and calculated values for the vibrational frequencies of the 2,2'-Bithiophene molecule exhibits a good agreement.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:2’-bithiophene · FT-IR and FT-Raman spectroscopies · DFT method

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.

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Cite This Article

SARIKAYA, E. K., DERELİ, Ö., BAHÇELİ, S., ÖZTURAN, F. P. (2023). A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods. Sakarya University Journal of Science, Cilt: 27 Sayı: 2, 452–463. https://ajindex.com/articles/941673

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