Electronic and structural properties of biazulene, terazulene, and polyazulene isomers

被引：27

作者：

Dias, Jerry Ray ^{[1
]}

机构：

[1] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA

来源：

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY | 2007年 / 20卷 / 06期

关键词：

biazulene; polaron conduction; molecular orbital calculations;

D O I：

10.1002/poc.1159

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Facile graph theoretical MO solutions are demonstrated. The dihedral angles between the azulene units at the bridging bond in biazulenes were determined by MM2 calculations. Polyazulenes are predicted to be conductive only via the polaron mechanism. Polaron conduction in 1,3- and 2,6-polyazulene is qualitatively predicted to be more facile than in 4,8- and 5,7-polyazulene. Copyright (c) 2007 John Wiley & Sons, Ltd.

引用

页码：395 / 409

页数：15

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