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      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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      Author(s)
      Salzner, U.
      Karaltı, O.
      Durdaǧi, S.
      Date
      2006
      Source Title
      Journal of Molecular Modeling
      Print ISSN
      1610-2940
      Volume
      12
      Issue
      5
      Pages
      687 - 701
      Language
      English
      Type
      Article
      Item Usage Stats
      114
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      Abstract
      Homopolymers 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.
      Keywords
      Band gap
      Band width
      Conducting polymers
      Conductivity
      DFT
      Donor-acceptor concept
      Permalink
      http://hdl.handle.net/11693/23766
      Published Version (Please cite this version)
      http://dx.doi.org/10.1007/s00894-005-0046-2
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