Abstract
A complete SCF calculation is performed to obtain g-values for both cis and trans isomers of the semidione radical (CHO) 2 −. Results are then generalized to all carbonyl π radicals through the equation 〈g〉=2.0026 + Γ∑ ρ0 ΔE where Δ E is an n → π ∗ excitation energy, ϱ 0 is the Λ spin density on oxygen, and Γ is a function of both total molecular symmetry and local symmetry at the carbonyl group. Theoretical and empirical expressions for Λ are obtained. The general equation can be used to determine spin densities from measured g-values and visible /uv absorption spectra.
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