Spin densities of polyazine anions

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Abstract
Unrestricted Hartree-Fock wavefunctions have been calculated for a number of conjugated azine anion radicals. Pi-electron spin densities are obtained by projection of the desired doublet state. The results suggest that the McConnell relation which gives good results when applied to the proton hyperfine splittings of conjugated aromatic hydrocarbon radicals, may be less reliable when the proton splittings of heterocyclic molecules are considered. Current values of semi-empirical 14N sigma-pi parameters are discussed from this point of view.