Non-covalent functionalization of single walled carbon nanotubes with pyrene pendant polyester: A DFT supported study

Omurtag Özgen P. S., Durmaz H., PARLAK C., Alver Ö., Bağlayan Ö.

Journal of Molecular Structure, vol.1209, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1209
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2020.127943
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Non-covalent interactions, Polyester, Pyrene, SWCNTs, DFT
  • Istanbul Medipol University Affiliated: Yes


Non-covalent attachment onto single-walled carbon nanotubes (SWCNTs) by protecting nanotubes’ intrinsic properties has an important role in development of hybrid composite materials. Herein, we present non-covalent functionalization of SWCNTs with pyrene-containing novel polyester. The preparation of polyester involving electron deficient internal alkyne units was achieved by an esterification reaction between acetylene dicarboxylic acid and 1,4-butandiol. Subsequently, pyren-1-ylmethyl 3-azidopropanoate was incorporated into the polyester via the 1,3-dipolar cycloaddition reaction at a moderately low temperature in 1,4-dioxane yielding pyrene-pendant polyester (PE-Py). Finally, PE-Py was physically loaded on SWCNTs under mild conditions at ambient temperature. Characterization processes were thoroughly carried out by 1H NMR, GPC, TGA, FT-IR and HR-TEM analyses for both polymer and modified-SWCNTs. In this work we report the first theoretical study of the physically adsorption of pyrene-pendant polyesters on SWCNTs using density functional theory (DFT) calculations to support experimental results. Our study is promising to combine both experimental and theoretical study on SWCNTs’ functionalization.