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Anion radicals of non-cyclic enones: an example of non-planarity in a π radical

With suitable modifications both Huckel and McLachlan calculations are capable of predicting, quite closely, spin densities in the α- and β-ionone systems. The non-planarity of the β-ionone molecule was satisfactorily described by allowing the resonance integral for the bond about which the rotation has occurred to vary according to β=β 0 cos θ. An additional contribution to the hyperfine couplings had to be considered because of the non-zero overlap of one 2pz orbital of the π system with a C-H σ bond. With both modifications the hyperfine couplings were calculated in agreement with those measured when the π system of β-ionone was twisted some 40° out of planarity.