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

Pinar Sinem Omurtag Özgen, Hakan Durmaz, Cemal Parlak, Özgür Alver*, Özge Bağlayan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number127943
JournalJournal of Molecular Structure
Volume1209
DOIs
Publication statusPublished - 5 Jun 2020

Bibliographical note

Publisher Copyright:
© 2020 Elsevier B.V.

Keywords

  • DFT
  • Non-covalent interactions
  • Polyester
  • Pyrene
  • SWCNTs

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