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

被引：310

作者：

Zade, Sanjio S. ^{[1
]}

Bendikov, Michael ^{[1
]}

机构：

[1] Weizmann Inst Sci, Dept Organ Chem, IL-76100 Rehovot, Israel

来源：

ORGANIC LETTERS | 2006年 / 8卷 / 23期

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

页码：5243 / 5246

页数：4

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