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

Sanjio S. Zade; Michael Bendikov

doi:10.1021/ol062030y

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

Sanjio S. Zade, Michael Bendikov

Weizmann Institute of Science, Israel

Research output: Contribution to journal › Article

250 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 language	English
Pages (from-to)	5243-5246
Number of pages	4
Journal	Organic Letters
Volume	8
Issue number	23
DOIs	https://doi.org/10.1021/ol062030y
Publication status	Published - Nov 9 2006

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ASJC Scopus subject areas

Molecular Medicine

Cite this

Zade, S. S., & Bendikov, M. (2006). From oligomers to polymer: Convergence in the HOMO-LUMO gaps of conjugated oligomers. Organic Letters, 8(23), 5243-5246. https://doi.org/10.1021/ol062030y

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Access to Document

10.1021/ol062030y