ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
It is shown that the Coulson-Rushbrooke theorem for odd alternant hydrocarbons [15] can be generalized for some classes of nonclassical systems containing heteroatoms. The energy spectrum of such conjugated polymers containing heteroatomic groups, in particular a nitroxide group 〉N—O, is analogous to that studied [1-4] in homonuclear alternant nonclassical polymers, whose ground state is characterized by maximum spin multiplicity. Their band structure is characterized by a wide energy gap, in the middle of which there is a band of degenerate or nearly degenerate quantum states.The presence of a narrow band of degenerate quantum states, the Hund rule, and the alternant character of the polymers of this group determine the maximum multiplicity of their ground state and may give rise to the creation of magnetic order in such compounds, if interchain correlations occur. This is in line with the investigations in Refs. 1-11.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340405
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