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Figure 9
Spin-density isosurfaces for p-(methylthio)phenyl nitronyl nitroxide from a UB3LYP/6-31G(d,p) wavefunction for the doublet state. Isosurfaces are at ±0.002 au; blue corresponds to positive spin density and red to negative. The spin density is largely localized on the O—N—C—N—O moiety, and the cluster displays the d1 radical pairing stacked along a. Green dashed lines highlight the C1⋯O2 separation mentioned in the text.

IUCrJ
Volume 4| Part 5| September 2017| Pages 575-587
ISSN: 2052-2525
https://doi.org/10.1107/S205225251700848X