Calculations of g-factors of phenoxyl radicals, phenol radical cations and alkyl aryl ether radical cations

Abstract

Using the semi-empirical method presented by Stone, experimental g-factors of some oxygen-substituted aromatic radicals have been correlated with the energy-level coefficient (λ) of the odd electron Hückel molecular orbitals, and with the total spin density (Σρ₀) on the oxygen atoms. Parameters obtained from plots of Δg_observed/Σρ₀ against λ were used to directly estimate g-factors of the radicals studied.