'Measuring' electron delocalization in π-conjugated systems

被引：7

作者：

Bruschi, M

Giuffreda, MG

Lüthi, HP

机构：

[1] ETH Honggerberg, Swiss Fed Inst Technol, Phys Chem Lab, CH-8093 Zurich, Switzerland

[2] Univ Milan, Dept Environm Sci, I-20126 Milan, Italy

来源：

CHIMIA | 2005年 / 59卷 / 7-8期

关键词：

cross-conjugation; D/A substitution; electron delocalization; natural bond orbitals; through-conjugation;

D O I：

10.2533/000942905777676254

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

For the design of donor/acceptor functionalized n-conjugated compounds, electron delocalization is a widely used concept to make structure-property predictions. In this work we present a method based on the NBO analysis, which allows selected conjugation paths in these compounds to be studied. The method maps information obtained from complex quantum calculation onto simple concepts used by general chemists.

引用

页码：539 / 544

页数：6

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[2]

[Anonymous], ANGEW CHEM

[3]

[Anonymous], 1986, Handbook of Conducting Polymers

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