TABLE 1. Interspin Distances and Exchange Interactions.
Determined by magnetic susceptibility (ref 15).
Calculated from the X-ray crystal structure (ref 15).
Estimated interspin distances calculated from the dipolar splitting, the X-ray crystal structure, and the relative intensity of the half-field transitions are 5.7, 5-6, and 5.7 Å, respectively (ref 15).
Estimated interspin distances calculated from the dipolar splittings and average of nitroxyl N-N and O-O distances in the crystal structure of 4a (ref 16) (which does not account for spin delocalization into the aromatic ring) are 5.8 and 4.8 Å, respectively.
The interspin distance calculated from the dipolar splitting is 6.0 Å. For the two isomers the average of N-N and O-O distances in the structures calculated by DFT are 4.9 and 6.2 Å, respectively.