Omurtag Özgen, Pınar SinemDurmaz, HakanParlak, CemalAlver, ÖzgürBağlayan, Özge2020-07-272020-07-272020Omurtag Özgen, P. S., Durmaz, H., Parlak, C., Alver, Ö. ve Bağlayan, Ö. (2020). Non-covalent functionalization of single walled carbon nanotubes with pyrene pendant polyester: A DFT supported study. Journal of Molecular Structure, 1209. https://dx.doi.org/10.1016/j.molstruc.2020.1279430022-28601872-8014https://dx.doi.org/10.1016/j.molstruc.2020.127943https://hdl.handle.net/20.500.12511/5612Non-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 H-1 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.eninfo:eu-repo/semantics/embargoedAccessNon-Covalent InteractionsPolyesterPyreneSWCNTsDFTArticle120910.1016/j.molstruc.2020.127943Q3Q2