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

Organic Letters

Volumn 8, Issue 23, 2006, Pages 5243-5246

  Zade, Sanjio S ^a   Bendikov, Michael ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845269042     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol062030y     Document Type: Article

References (50)

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39. 1 symmetry) were also studied, and their HOMO-LUMO gaps showed similar behavior; see Supporting Information (Figure S1) for details.
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49. After this work had been submitted for publication, calculations on long (up to n = 40) oligothiophenes and oligopyrroles at B3P86-30%/CEP-31G* level had been published. Salzner, U.; Karalti, O.; Durdagi, S. J. Mol. Model. 2006, 12, 687. Convergence of HOMO-LUMO gaps can also be observed at this level (see Figure 1 in ref 28).
50. We have also discovered several cases (which belong to yet experimentally unknown types of conjugated polymers) where PBC results do not match values obtained from oligomer extrapolation. The details will be reported in a future publication.