Structure-Spectral Relationships Phenoxyl Radicals

In order to demonstrate the accuracy that can be obtained nowadays in g-tensor calculations with DFT, we quote a recent study on modified phenoxyl radicals fused with an imidazole ring in an attempt to model Tyrosine D in photosys- 

Theoretical studies of the g-tensors of aromatic free radicals [126,127] indicate that variations in the g -value of a phenoxyl radical may be understood as arising from a combination of two effects, changes in (a) the unpaired spin-population at the oxygen, the constituent atom with the largest spin-orbit coupling constant, and (b) the relative energies of two oxygen-based orbitals, the out-of-plane orbital 

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