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. Author manuscript; available in PMC: 2009 Aug 25.
Published in final edited form as: J Phys Chem B. 2008 Feb 20;112(10):2818–2828. doi: 10.1021/jp073600u

TABLE 1. Interspin Distances and Exchange Interactions.

compd S r (Å) |J/k| (K)
1a 2, 1a 5-6b ∼1a
1b 1 5-6c ∼1a
2a 1 5-6d >150
2b 1 6.0e ∼150
3 1 8-9f >0.1
a

Determined by magnetic susceptibility (ref 15).

b

Calculated from the X-ray crystal structure (ref 15).

c

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).

d

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.

e

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.

f

Determined from dipolar splittings (ref 18), single-crystal EPR (ref 17), and the relative intensity of the half-field transitions (ref 19).