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


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

1995-12

AUTHORS

K. Müllen, M. Baumgarten, N. Tyutyulkov, F. Dietz

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. More... »

PAGES

353-367

References to SciGraph publications

  • 1983-07. Band structure of nonclassical polymers in THEORETICAL CHEMISTRY ACCOUNTS
  • 1989-01. An extension of the Coulson-Rushbrooke-Longuet-Higgins theorem in THEORETICAL CHEMISTRY ACCOUNTS
  • 1978-12. Multiplicity of the ground state of large alternant organic molecules with conjugated bonds in THEORETICAL CHEMISTRY ACCOUNTS
  • 1964-01. Some remarks on the Pariser-Parr-Pople method in THEORETICAL CHEMISTRY ACCOUNTS
  • 1928-11. Zur Deutung der Molekelspektren. IV in ZEITSCHRIFT FÜR PHYSIK
  • 1968-01. Possible “ferromagnetic states” of some hypothetical hydrocarbons in THEORETICAL CHEMISTRY ACCOUNTS
  • 1970-03. A note on the parameters for heteroatoms in Pariser-Parr-Pople (PPP) calculations in THEORETICAL CHEMISTRY ACCOUNTS
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/bf01019468

    DOI

    http://dx.doi.org/10.1007/bf01019468

    DIMENSIONS

    https://app.dimensions.ai/details/publication/pub.1012401688


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