Abstract
Theoretical investigation of the band structure of three types of nonclassical polymers, namely alternant (one- and two-dimensional), nonalternant and heteroatomic, are carried out. Although polyradicals, these polymers have a considerable delocalization energy which may determine their relative stability.
The spin-density distribution of the alternant type of non-classical polymers corresponds to a ferrimagnetic ground state at 0 K.
The non-classical polymers represent a new class of organic systems as their band structure and magnetic properties essentially differ from those of common polymers.
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Tyutyulkov, N., Polansky, O.E., Schuster, P. et al. Structure and properties of non-classical polymers II. Band structure and spin densities. Theoret. Chim. Acta 67, 211–228 (1985). https://doi.org/10.1007/BF00551267
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DOI: https://doi.org/10.1007/BF00551267