Theoretical and Experimental Spectroscopic Properties and Molecular Docking of F8BT p-Type Semiconducting Polymer


RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, vol.94, no.2, pp.445-452, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 94 Issue: 2
  • Publication Date: 2020
  • Doi Number: 10.1134/s0036024420020314
  • Page Numbers: pp.445-452


F8BT, which is highly conjugated with therapeutic proteins for light emitting and targeted drug delivery, has been investigated theoretically and experimentally. Transfer integral, reorganization energies and molecular orbitals (HOMO and LUMO) were examined for OLEDs features of mentioned polymer. The experimental vibrational frequencies were compared with the calculated frequencies and related bond stretching labeling in vibrational spectra was performed. Molecular docking studies were performed for the binding energies of certain drug proteins in order to provide stable dispersion for drug delivery of F8BT, a biodegradable and non-cytotoxic nanoparticle. It was found that the hole transfer rate is larger than the electron transfer rate and the F8BT can be used as a hole transfer materials. The HOMO and LUMO molecular orbitals of F8BT were found to be -5.68 and -2.76 eV, respectively. F8BT solution dissolved in chloroform prepared using vortex mixer and FTIR spectra have been taken from it. Experimental FTIR results are fairly agreement with the theoretical results. From all the results it can be concluded that the F8BT molecule could be a good candidate for luminescent materials and can be used as a semiconducting systems. F8BT may have the potential to increase the stability of selected target proteins, circulatory times in the body, and permeability through cell membranes.