A theoretical study of structural defects in conjugated polymers

E. Yurtsever*, M. Yurtsever

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

12 Citations (Scopus)

Abstract

Accurate ab-initio calculations are performed for pyrrole and thiophene oligomers bonded through α and β carbons. The thermodynamical stabilitiy of all possible binding types including the branched forms of tetramers and pentamers are compared. Employing the probabilities obtained from these calculations, a Monte Carlo type growth scheme is applied to predict branching as functions of the chain length and temperature. A high degree of branching for polypyrrole is reported whereas the linear chains dominate the structure of polythiophene.

Original languageEnglish
Pages (from-to)335-336
Number of pages2
JournalSynthetic Metals
Volume101
Issue number1-3
DOIs
Publication statusPublished - 1999
EventProceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier, France
Duration: 12 Jul 199818 Jul 1998

Keywords

  • Ab initio quantum chemical methods and calculations
  • Polypyrrole
  • Polythiophene

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