A quantum-mechanical study of oxidized oligopyrroles

被引：0
|
作者：
Tamm, T [1 ]
Tamm, J [1 ]
Karelson, M [1 ]
机构：
[1] Tartu State Univ, Dept Chem, EE-2400 Tartu, Estonia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1999年 / 71卷 / 01期
关键词：
D O I：
10.1002/(SICI)1097-461X(1999)71:1<101::AID-QUA10>3.0.CO;2-Z
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 geometry and band-gap values of oligopyrroles of increasing chain length were calculated using different semiempirical quantum-chemical methods (AM1, PM3, SAM1, INDO/1 CI). The oxidative doping results in large changes in the geometry and conductive properties of oligomers. The properties of doped polypyrrole are extrapolated from the calculated data for oligomers. (C) 1999 John Wiley & Sons, Inc.
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收藏
页码：101 / 109
页数：9
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