## Özet

Detailed ab-initio calculations of a number of pyrrole oligomers are carried out in order to find out relative stability of structures bonded through α and β carbons. Energetics of dimers, trimers and tetramers with all possible linkage types and several pentamers are obtained from fully optimized geometry. The linear as well as the branched forms of tetramers and pentamers are compared so that probabilities of branching can be estimated. The energy differences of different types of structures suggest that a great deal of branching is probable. It is shown that relative energies of 65 oligomers can be fairly reproduced by a simple partitioning in terms of monomer types. The approximate probability function generated in this manner is used in the following paper in a statistical mechanical approach to estimate the extent of bonding involving β carbons as well as branching in polypyrroles.

Orijinal dil | İngilizce |
---|---|

Sayfa (başlangıç-bitiş) | 221-227 |

Sayfa sayısı | 7 |

Dergi | Synthetic Metals |

Hacim | 98 |

Basın numarası | 3 |

DOI'lar | |

Yayın durumu | Yayınlandı - 1 Oca 1999 |

### Finansman

We would like to thank L. Toppare for initiating this work. Calculations are carried out by Gaussian 94 [35] . The project is partly supported by Volkswagen Stiftung grant I69/797.

Finansörler | Finansör numarası |
---|---|

Volkswagen Foundation | I69/797 |