Electrochemical and spectroscopic characterization of poly(1,8-diaminocarbazole): Part I. Electropolymerization and determination of the polymer structure by FTIR studies and DFT calculations |
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Authors: | Agata Tarajko Micha? J. Chmielewski Magdalena Skompska |
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Affiliation: | a Faculty of Chemistry, University of Warsaw, Pasteura 1, 02 093 Warsaw, Poland b Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01 224 Warsaw, Poland |
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Abstract: | Poly(1,8-diaminocarbazole) (PDACz) films on the Pt electrodes were obtained from acetonitrile (0.1 M LiClO4) and acidic aqueous solutions (0.1 M HClO4). The changes in the shape of polymerization curves in the two media are discussed in terms of a limited conductivity window of the fully oxidized PDACz. The polymer structure of the films obtained from acetonitrile and acidic aqueous solution was proposed on the base of FTIR spectra and the results of theoretical calculations. Density functional theory (DFT) was used to calculate a distribution of unpaired-electron spin density for monomer radical cations to predict the coupling positions during polymerization. This method allowed to resolve the problems concerning the monomer linkage, still present after analysis of FTIR spectra of the polymer. |
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Keywords: | Poly(1,8-diaminocarbazole) Conducting polymers Electropolymerization FTIR spectra DFT calculations Polymer structure |
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