Polythiophene Models Research Articles

Structure and Vibrational Spectra of 2,5-Diiodothiophene: A Model for Polythiophene

The structure and vibrational spectroscopy of 2,5-diiodothiophene have been described for the first time. The structure is remarkable in that, despite the presence of eight molecules in the unit cell, there is almost no evidence for any interaction between them. This is reflected in the spectra that show coincident modes in the infrared, Raman, and inelastic neutron scattering (INS) spectra and almost resolution-limited line widths in the INS spectrum, showing that both the factor group splitting and the phonon dispersion are very small. This property has led to the use of the compound as a calibrant in INS spectroscopy. The deductions from the spectra are confirmed by a periodic density functional theory (DFT) calculation that allows a complete spectral assignment to be made. Comparison to the INS and Raman spectra of polythiophene (for which 2,5-diiodothiophene may be used as a monomer) shows a marked similarity for the former and a marked difference to the latter. The INS spectrum of polythiophene is d...

Intermolecular Interactions in Bithiophene as a Model for Polythiophene

Intra- and intermolecular interactions in bithiophene are investigated via the measured and calculated vibrational density of states for the polycrystalline material. There is strong intermolecular interaction that hardens vibrational coordinates with respect to the isolated molecule, especially the inter-ring torsion. The torsional barrier of the isolated molecule is understood in terms of delocalization energy, nonbonded intramolecular interaction, but in the solid the barrier is dominated by intermolecular interaction. A topological analysis of the calculated electron density provides a local interpretation of intermolecular bonds that give rise to the intermolecular interactions. The results for this simple conjugated system are important for the extension to polythiophene and other conducting polymers.

Heterocycle-based Electric Conductors

A review is presented of our contribution addressed towards: i) the control of redox potentials of pyrrole- and thiophene-based conductors and ii) the search for polythiophene models. We approached the first by exploiting the spacer strategy, according to which the monomer contains two terminal polymerogenic units linked to a central π-conjugatively active frame. The second topic was approached by investigating end-methyl-capped thiophene oligomers. Taken together, the results clear up many puzzling aspects and provide influential clues for designing tailored heterocyclic structures that respond to specific operational requirements

ChemInform Abstract: Thiophene Oligomers as Polythiophene Models. Part 1. Anodic Coupling of Thiophene Oligomers to Dimers: A Kinetic Investigation

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Thiophene oligomers as polythiophene models 3. conductive and capacitive behavior of end‐capped oligothienyls as thin films. A contribution to the conduction mechanism and to the faradaic–capacitive debate of conducting polymers

The real nature of the mechanism of bipolaron conduction in conducting polymers and the discussion as to whether the charging–discharging currents in these materials are of a capacitive or a redox nature are central questions in conducting polymer research. Here, a number of methyl endcapped thiophene oligomers are studied using cyclic voltammetry in order to provide some of the answers.

Theoretical investigation of the conformational behavior of 2,2′-bithiophene

Quantum-chemical calculations are used to investigate the conformational structure of 2,2′-bithiopehen taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a double-zeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond are determined, within the rigid-rotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with M∅ller-Plesset perturbation theory (MP2).

Thiophene oligomers as polythiophene models. 2. Electrochemistry and in situ ESR of end-capped oligothienyls in the solid state. Evidence for .pi.-dimerization of hexameric polarons in polythiophene

Thiophene oligomers as polythiophene models. 2. Electrochemistry and in situ ESR of end-capped oligothienyls in the solid state. Evidence for .pi.-dimerization of hexameric polarons in polythiophene

Linear and nonlinear spectroscopy of highly oriented thin films of α-sexithienyl: a model for polythiophene

α-sexithienyl (T 6) is a large oligomer of polythiophene with twelve conjugated double bonds forming highly ordered thin films. The chemical definition and the ordered solid state aggregation allows to investigate the energetics of the molecule as a model for polythiophene. Linear spectroscopy including single crystal and ordered thin film absorptiion and one-photon excitation allows to locate and to assign the lowest Frenkel 1 1B u exciton at 17450 cm −1. Nonlinear two-photon absorption spectroscopy on the film allows to locate the lowest 2 1AA g Frenkel exciton at about 900 cm −1 above the 1 1B u e-e correlation is therefore crucial in determining the energetics of T 6. The level crossing of the 1 1B u and 2 1A g states provides an efficient radiationlless relaxation pathway. We suggest that the energitics of T 6 provides a good model for the understanding of polythiophene.

Thiophene oligomers as polythiophene models. 1. Anodic coupling of thiophene oligomers to dimers: a kinetic investigation

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThiophene oligomers as polythiophene models. 1. Anodic coupling of thiophene oligomers to dimers: a kinetic investigationGianni Zotti, Gilberto Schiavon, Anna Berlin, and Giorgio PaganiCite this: Chem. Mater. 1993, 5, 4, 430–436Publication Date (Print):April 1, 1993Publication History Published online1 May 2002Published inissue 1 April 1993https://doi.org/10.1021/cm00028a006RIGHTS & PERMISSIONSArticle Views515Altmetric-Citations74LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (730 KB) Get e-Alerts Get e-Alerts