The electron spin resonance spectra and electronic structure of alkoxybenzene radical anions

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Abstract
The electron spin resonance spectra of several alkoxybenzene radical anions produced by the potassium and caesium reduction of the parent compounds in ethereal solvents are presented. π-electron molecular orbital calculations of spin densities have been made for these systems, as well as for the toluene and p-xylene radical anions, and assessed from the account they give of the proton and carbon-13 hyperfine splittings. The unrestricted Hartree-Fock approach with spin annihilation gives results in best agreement with experiment. Vibronic mixing is considered and concluded to be small for the alkoxybenzene anions. Metal hyperfine splittings have been observed in the caesium-anisole and caesium p-dimethoxybenzene systems and their temperature dependence measured. The results are considered in relation to the structure of the ion pairs.

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