Theoretical study of the effect of counterions on the structure of pyrrole oligomers

被引：14

作者：

Tamm, T ^{[1
]}

Tamm, J ^{[1
]}

Karelson, M ^{[1
]}

机构：

[1] Univ Tartu, Dept Chem, EE-51014 Tartu, Estonia

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2002年 / 88卷 / 02期

关键词：

polypyrrole; pyrrole oligomers; semiempirical calculations; counterions;

D O I：

10.1002/qua.10171

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The influence of counterions on the calculated properties of positively charged pyrrole oligomers is studied using the semiempirical AM1 and PM3 methods. The geometry and properties of the charged pyrrole oligomers are significantly affected by counteranions both in anti and syn conformations. (C) 2002 Wiley Periodicals, Inc.

引用

页码：296 / 301

页数：6

共 15 条

[1]

[Anonymous], HDB CONDUCTING POLYM

[2] The formation of oligomers in the electrolyte upon polymerization of pyrrole [J].