Journal ArticleDOI
A computational study of regioisomers formed from the σ-dimerisation of asymmetric terthiophenes
Tracey M. Clarke,Keith C. Gordon +1 more
TLDR
The structural and spectroscopic properties of the three possible regioisomers generated from the σ-dimerisation of 3′-styryl substituted terthiophene have been investigated theoretically using density functional theory calculations as mentioned in this paper.Abstract:
The structural and spectroscopic properties of the three possible regioisomers generated from the σ-dimerisation of 3′-styryl substituted terthiophene have been investigated theoretically using density functional theory calculations. The calculated geometries on the neutral species show that the thiophene chain is only slightly altered between isomers, however upon oxidation to the polaron or bipolaron species the bonding in the thiophene chain is sensitive to the regioisomerisation. The structural distortion caused by the polaron is confined between the substituents in the case of the HH isomer (where the substituents point towards the σ-link); this is not the case for the other two regioisomers. The calculated Raman spectra of the neutral species are similar for the three isomers, however, distinct spectral differences are predicted when the isomers are oxidised. For both the neutral and oxidised species the correlation of experimental and calculated spectra is superior for the HH isomer.read more
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Journal ArticleDOI
Indanedione-Substituted Poly(terthiophene)s: Processable Conducting Polymers with Intramolecular Charge Transfer Interactions
Klaudia Wagner,Loretta L. Crowe,Pawel Wagner,Sanjeev Gambhir,Ashton Partridge,John C. Earles,Tracey M. Clarke,Keith C. Gordon,David L. Officer +8 more
TL;DR: In this article, the electrochemical and chemical syntheses of poly(terthiophene)s bearing an indanedione pendant group and displaying intramolecular charge transfer interactions have been achieved.
Journal ArticleDOI
Morphology and molecular orientation of ethyl-substituted dicyanovinyl-sexithiophene films for photovoltaic applications
Karsten Hinrichs,Marieta Levichkova,David Wynands,Karsten Walzer,Klaus Jochen Eichhorn,Peter Bäuerle,Karl Leo,Moritz Riede +7 more
TL;DR: In this article, anisotropic optical constants of DCV6T-Et(2,2,5,5) films were determined from IR ellipsometric data.
References
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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
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Conjugated poly(thiophenes): synthesis, functionalization, and applications
Journal ArticleDOI
The chemistry of conducting polythiophenes
TL;DR: Polythiophenes are an important representative class of conjugated polymers that form some of the most environmentally and thermally stable materials that can be used as electrical conductors, nonlinear optical devices, polymer LEDs, electrochromic or smart windows, photoresists, antistatic coatings, sensors, batteries, electromagnetic shielding materials, artificial noses and muscles, solar cells, electrodes, microwave absorbing materials, new types of memory devices, nanoswitches, optical modulators and valves, imaging materials, polymer electronic interconnects, nanoelectronic and optical
Journal ArticleDOI
Design, synthesis, and control of conducting polymer architectures: structurally homogeneous poly(3-alkylthiophenes)
TL;DR: In this paper, the full details of a facile synthesis of structurally homogeneous poly(3-alkylthiophene) (PAT's) is presented, in three steps from 3-bromothiophene, with complete regiochemical control.