Change of geometry of polyacetylene upon charge transfer

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Abstract

Crystal orbital calculations on cis- and trans-polyacethylene chains indicate two kinds of geometry changes on charge transfer. (1) increase (decrease) of the CC bond lenght and CCC bond angles in the trans conformer taking up (losing) electrons, and (u) ̇ a tendency towards bond-length equalization on electron uptake and loss for both conformers.

Original languageEnglish
Pages (from-to)430-433
Number of pages4
JournalChemical Physics Letters
Volume90
Issue number6
DOIs
Publication statusPublished - Aug 20 1982

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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