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A quantum‐mechanical study of oxidized oligopyrroles
Author(s) -
Tamm Tarmo,
Tamm Jüri,
Karelson Mati
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)71:1<101::aid-qua10>3.0.co;2-z
Subject(s) - polypyrrole , quantum chemical , doping , quantum , band gap , chemistry , computational chemistry , electrical conductor , quantum chemistry , materials science , geometry , condensed matter physics , physics , quantum mechanics , molecule , organic chemistry , composite material , mathematics , electrochemistry , electrode
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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 101–109, 1999