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Structure and properties of nonclassical polymers X. Heteroatomic polymers with degenerate half-filled band

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Molecular Engineering

Abstract

It is shown that the group of π-conjugated, nonclassical (non-Kekulé) homonuclear, alternative organic polyradicals and polymers with degenerate NBMOs can be essentially extended to a large class of heterocyclic analogues having a set of degenerate MOs. The presence of a set of degenerate MOs (DMOs) results from the molecular topology of the system. The conditions of occurrence of DMOs are determined by the generalized Coulson-Rushbrooke-Longuet-Higgins theorem. The character of spin-exchange interaction of π-electrons in the half-filled band (HFB) of a large group of model polymers, analogues of poly(meta-anilines), has been investigated. It is shown that the main component of the ferromagnetic exchange interaction is the potential (Coulomb) exchange and a smaller contribution of the indirect exchange among the HFB electrons via the delocalized π-electrons in the occupied bands. The theoretical method used, which predicts the existence of a set of DMOs, may serve as a guiding principle in the design of narrow-band, high-spin organic polymers in which cooperative magnetic phenomena can arise.

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Author notes

  1. N. Tyutyulkov

    Present address: Faculty of Chemistry, University of Sofia, J. Bourchier Bd. 1, BG-1126, Sofia, Bulgaria

Authors and Affiliations

  1. Max-Planck Institut für Polymerforschung, Ackermannweg 10, D-55128, Mainz, Germany

    K. Müllen & M. Baumgarten

  2. Fakultät für Chemie und Mineralogie der Universität Leipzig, D-04105, Leipzig, Germany

    N. Tyutyulkov & F. Dietz

Authors
  1. K. Müllen
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  2. M. Baumgarten
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  3. N. Tyutyulkov
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  4. F. Dietz
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Additional information

Part IX:Theoret. Chim. Acta 86, 353–367 (1993).

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Müllen, K., Baumgarten, M., Tyutyulkov, N. et al. Structure and properties of nonclassical polymers X. Heteroatomic polymers with degenerate half-filled band. Mol Eng 4, 353–367 (1995). https://doi.org/10.1007/BF01019468

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  • DOI: https://doi.org/10.1007/BF01019468

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