Does the donor-acceptor concept work for designing synthetic metals? III. theoretical investigation of copolymers between quinoid acceptors and aromatic donors

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dc.citation.epage701en_US
dc.citation.issueNumber5en_US
dc.citation.spage687en_US
dc.citation.volumeNumber12en_US
dc.contributor.authorSalzner, U.en_US
dc.contributor.authorKaraltı, O.en_US
dc.contributor.authorDurdaǧi, S.en_US
dc.date.accessioned2016-02-08T10:18:49Z
dc.date.available2016-02-08T10:18:49Z
dc.date.issued2006en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractHomopolymers of quinoxaline (QX), benzothiadiazole (BT), benzobisthiadiazole (BBT), thienopyrazine (TP), thienothiadiazole (TT), and thienopyrazinothiadiazole (TTP) and copolymers of these acceptors with thiophene (TH) and pyrrole (PY) were investigated with density functional theory. Theoretical band-gap predictions reproduce experimental data well. For all but six copolymers, band-gap reductions with respect to either homopolymer are obtained. Four of the acceptors, BBT, TP, TT, and TTP, give rise to copolymers with band gaps that are smaller than that of polyacetylene. BBT and TTP copolymers with PY in 1:2 stoichiometry are predicted to be synthetic metals. Band-gap reductions result from upshifts of HOMO energies and much smaller upshifts of LUMO values. The smallest band gaps are predicted with TTP, since changes in LUMO energies upon copolymerization are particularly small. The consequence of the small interactions between LUMO levels of donor and acceptor are vanishingly small conduction bandwidths. © Springer-Verlag 2006.en_US
dc.identifier.doi10.1007/s00894-005-0046-2en_US
dc.identifier.issn1610-2940
dc.identifier.urihttp://hdl.handle.net/11693/23766
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1007/s00894-005-0046-2en_US
dc.source.titleJournal of Molecular Modelingen_US
dc.subjectBand gapen_US
dc.subjectBand widthen_US
dc.subjectConducting polymersen_US
dc.subjectConductivityen_US
dc.subjectDFTen_US
dc.subjectDonor-acceptor concepten_US
dc.titleDoes the donor-acceptor concept work for designing synthetic metals? III. theoretical investigation of copolymers between quinoid acceptors and aromatic donorsen_US
dc.typeArticleen_US
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