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Band structure of nonclassical polymers

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Abstract

It is shown that fully conjugated alternant nonclassical polymers are comparatively stable systems as a result of the considerable delocalisation energy.

The energy characteristics of the polymers are strongly determined by the electron spin distribution of the degenerate nonbonding molecular orbitals; the full spin configuration,S>0, is favoured. The spin densities depend on the electron correlation and alternate; this corresponds to a ferrimagnetic state of the polymer at 0°K.

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Authors and Affiliations

  1. Institute of Organic Chemistry, Academy of Sciences, 1113, Sofia, Bulgaria

    Nikolai Tyutyulkov

  2. Institut für theoretische Chemie der Universität, A-1090, Wien, Austria

    Peter Schuster

  3. Max-Planck Institut für Strahlenchemie, D-4330, Mülheim a.d.Ruhr, Federal Republic of Germany

    Oskar Polansky

Authors
  1. Nikolai Tyutyulkov
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  2. Peter Schuster
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  3. Oskar Polansky
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Tyutyulkov, N., Schuster, P. & Polansky, O. Band structure of nonclassical polymers. Theoret. Chim. Acta 63, 291–304 (1983). https://doi.org/10.1007/BF01151606

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  • DOI: https://doi.org/10.1007/BF01151606

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