Spin density distributions in some methyl substituted radical anions and cations

Abstract

The unrestricted Hartree–Fock (UHF) method of Amos and Snyder has been employed to calculate the spin density distributions in some radical anions and cations of methyl substituted condensed benzenoids. The heteroatom model has been employed for the methyl group. A least-squares-fit analysis of the data indicates a one-parameter linear relation between the methyl-proton splitting and the spin density on the attached carbon. The value of the proportionality constant is significantly higher for the cations (44 G) than for the anions (21 G).