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Combined DFT-experimental investigation and preparation of two new Thiadiazole-based Bithiophene or Fluorene containing polymers via Suzuki-Miyaura reactions

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Abstract

In this study, we firstly present an efficient synthetic pathway to a new Schiff base derivative (Sb) containing a thiadiazole backbone. In concomitant step, two newly designed polymers of this Schiff base derivative bearing bithiophene or fluorene subunits, abbreviated as poly[Sb-BTh] and poly[Sb-Flu], respectively, were prepared by surveying the Suzuki-Miyaura polycondensation reaction conditions. Following the completion of the synthetic steps, the appropriate structural analyses of the synthesized Schiff base and its corresponding bithiophene or fluorene bearing polymers were performed by using FT-IR, 1H-NMR, 13C-NMR, GPC, DSC, and TGA analytical techniques. Furthermore, a detailed DFT-based computational study was also performed to enlighten the conformity between the experimental and theoretical findings by investigating the fundamental physical properties of the monomer and its oligomer units (n = 1–4). The experimental studies proved that the thermal stability of the poly[Sb-BTh] was found to be better than poly[Sb-Flu], and the computational studies were found to be consistent with the experimental outcomes.

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Acknowledgements

Financial support from Muş Alparslan University Research Foundation (Project No: MŞÜ-14-EMF-G01) is greatly acknowledged by the authors.

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Authors and Affiliations

  1. Faculty of Education, Department of Sciences, Muş Alparslan University, Muş, Turkey

    Esin Kaya

  2. Faculty of Science, Department of Chemistry, Ankara University, Ankara, Turkey

    Gülbin Kurtay

  3. Faculty of Health Sciences, Muş Alparslan University, Muş, Turkey

    Adem Korkmaz

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Kaya, E., Kurtay, G. & Korkmaz, A. Combined DFT-experimental investigation and preparation of two new Thiadiazole-based Bithiophene or Fluorene containing polymers via Suzuki-Miyaura reactions. J Polym Res 27, 131 (2020). https://doi.org/10.1007/s10965-020-02086-5

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