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A quantum-mechanical study of oxidized oligopyrroles

✍ Scribed by Tarmo Tamm; Jüri Tamm; Mati Karelson

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
249 KB
Volume
71
Category
Article
ISSN
0020-7608

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✦ Synopsis

The geometry and band-gap values of oligopyrroles of increasing chain Ž length were calculated using different semiempirical quantum-chemical methods AM1, . PM3, SAM1, INDOr1 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.

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