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Dergiler / 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
Sayfa
452–463
Yayın Tarihi
2023-04-30
DOI
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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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Amaç & Hipotez: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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Temel Bulgular & Veri:With this motivation, we have been concentrating on the properties and functions of 2,2'-Bithiophene.
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Sonuç & Katkı:Furthermore, a comparison between experimental and calculated values for the vibrational frequencies of the 2,2'-Bithiophene molecule exhibits a good agreement.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler: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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Bu Makaleye Atıf Yap

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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Kaynakça (11)

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