From oligomers to polymer

Convergence in the HOMO-LUMO gaps of conjugated oligomers

Sanjio S. Zade, Michael Bendikov

Research output: Contribution to journalArticle

246 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

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oligomers
Oligomers
Extrapolation
extrapolation
Polymers
Conjugated polymers
polymers
Energy gap

ASJC Scopus subject areas

  • Molecular Medicine

Cite this

From oligomers to polymer : Convergence in the HOMO-LUMO gaps of conjugated oligomers. / Zade, Sanjio S.; Bendikov, Michael.

In: Organic Letters, Vol. 8, No. 23, 09.11.2006, p. 5243-5246.

Research output: Contribution to journalArticle

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