Table 6.

N-N distances for biradicals 7 and 8 measured experimentally from the molecular structure (with nitroxyl ring a) and determined via DFT-calculations from D^I (with nitroxyl rings a and b).

	Biradical 7			Biradical 8
System	D [cm−1]	Interspin distance [Å]	N-N-distance [Å]	D [cm−1]	Interspin distance [Å]	N-N-distance [Å]
Experimental resultsa	−0.000341 ± 0.000005	19.73 ± 0.14	-	−0.000115 ± 0.000006	28.3 ± 0.5	27.84 ± 0.01b
DFT model (a)	−0.000335	19.8	19.11b	−0.000109	28.8	28.46c
DFT model (b)	−0.000455	17.9	18.93b	−0.000357	19.4	28.29c

^aAvailable only for systems 7a and 8a.

^bN-N-distance from X-ray diffraction, from ref. 5

^cFrom optimized structure.