Spin-spin coupling in a number of aryloxyl-based polyradicals is computationally investigated using the AM1 semiempirical molecular method with configuration interaction. The qualitative accuracy of ground spin state prediction by parity based models is confirmed by computational predictions, and experimental results to date for a variety of model diradical systems is in accord with computationally predicted ground state multiplicities. The method is of general utility in identifying polyradical systems of potential ...
INDO-C1 and AM1-CI semiempirical computations both give results in good agreement with qualitative theoretical expectations for organic polyradicals, as well as diradicaloid species related to tetramethylene ethane. Phenoxyradicals linked through conjugation should be experimentally accessible models for organic super paramagnetic species. Peroxyoxalate esters are useful thermal and photochemical phenoxy precursors (>70C) labile. Polymers. (mjm)
Theoretical work shows that one-dimensional and three-dimensional spin-coupling in polymeric and solid materials will be small, but achievable in principle. The INDO-CI computational method gives results in accord with most qualitative theories for spin coupling to give multiplet ground states in polyradicals. Preliminary experimental work indicates that theoretically desirable phenoxy moieties may be readily generated via peroxyoxalate esters.
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