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

被引:309
作者
Zade, Sanjio S. [1 ]
Bendikov, Michael [1 ]
机构
[1] Weizmann Inst Sci, Dept Organ Chem, IL-76100 Rehovot, Israel
关键词
D O I
10.1021/ol062030y
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
Extrapolation of HOMO-LUMO gaps for pi-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) pi-conjugated oligomers are used for the extrapolation.
引用
收藏
页码:5243 / 5246
页数:4
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