ELECTRONIC-STRUCTURE OF POLYAZULENE

被引：15

作者：

TANAKA, K

TORIUMI, M

WANG, S

YAMABE, T

机构：

[1] INST FUNDAMENTAL CHEM,SAKYO KU,KYOTO 606,JAPAN

[2] KYOTO UNIV,FAC ENGN,DIV MOLEC ENGN,KYOTO 606,JAPAN

来源：

POLYMER JOURNAL | 1990年 / 22卷 / 11期

关键词：

Bipolaron; Electrically conductive polymer; Electronic structure; Polaron; Polyazulene;

D O I：

10.1295/polymj.22.1001

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Electronic structure of polyazulene (PAz) has been studied based on its optimized structure of the neutral state using the one-dimensional tight-binding SCF-CO (self consistent field-crystal orbital) method. The oxidized states of polaron and bipolaron natures were also examined. It is found that the positive net charges of the oxidized states are mainly localized in the seven-membered ring and that in the polaron state the charge and the spin parts are separated in an azulene ring. It has been conjectured that confinement of the π hole in the seven-membered ring inherent in PAz is unfavourable for the intrachain electrical conduction. © 1990, The Society of Polymer Science, Japan. All rights reserved.

引用

页码：1001 / 1006

页数：6

共 21 条

[1] POLYAZULENE, A MEMBER OF A NEW CLASS OF POLYMERS [J].