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Modeling the Growth and Molecular Structure of Electrically Conducting Polymers: Application to Polypyrrole
Author(s) -
Lacroix JeanChristophe,
Valente RuiJorge,
Maurel François,
Lacaze PierreCamille
Publication year - 1998
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19980904)4:9<1667::aid-chem1667>3.0.co;2-v
Subject(s) - polypyrrole , conjugated system , pyrrole , polymer , materials science , conductive polymer , chemical physics , electronic structure , coupling (piping) , molecular orbital , doping , polymer chemistry , nanotechnology , computational chemistry , chemistry , molecule , composite material , organic chemistry , optoelectronics , polymerization
The growth of polypyrrole was modeled by transition state calculations and by evaluation of frontier orbital interactions for the successive coupling reactions to form the polymer (the HOMO of the transition state for the coupling of two pyrrole radical cations is shown on the right). The predicted growth trend for polypyrrole is in agreement with the structure inferred from spectroscopic data and describes the electronic modifications induced by the growth of the highly conjugated structure. The mechanism of defect formation and the effect of the doping level on the synthesis were also investigated.