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 |
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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 journal › Article
}
TY - JOUR
T1 - From oligomers to polymer
T2 - Convergence in the HOMO-LUMO gaps of conjugated oligomers
AU - Zade, Sanjio S.
AU - Bendikov, Michael
PY - 2006/11/9
Y1 - 2006/11/9
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=33845269042&partnerID=8YFLogxK
U2 - 10.1021/ol062030y
DO - 10.1021/ol062030y
M3 - Article
C2 - 17078688
AN - SCOPUS:33845269042
VL - 8
SP - 5243
EP - 5246
JO - Organic Letters
JF - Organic Letters
SN - 1523-7060
IS - 23
ER -