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 | |
| Publication status | Published - Nov 9 2006 |
ASJC Scopus subject areas
- Biochemistry
- Physical and Theoretical Chemistry
- Organic Chemistry
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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