From oligomers to polymer: Convergence in the HOMO-LUMO gaps of conjugated oligomers

Sanjio S. Zade, Michael Bendikov

Research output: Contribution to journalArticle

260 Citations (Scopus)

Abstract

Extrapolation of HOMO-LUMO gaps for π-conjugated oligomers at the B3LYP/6-31G(d) level of theory predict accurately (within 0.1-0.2 eV) the band gaps of conjugated polymers only when long (at least 20-mer) π-conjugated oligomers are used for the extrapolation.

Original languageEnglish
Pages (from-to)5243-5246
Number of pages4
JournalOrganic Letters
Volume8
Issue number23
DOIs
Publication statusPublished - Nov 9 2006

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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