The Spin Density Distribution in the Tetracyanoethylene Radical Anion, [TCNE]˙−, by Single‐Crystal Polarized Neutron Diffraction

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Not completely localized on the sp2-carbon atoms but distributed across the radical is the unpaired electron in the [TCNE]˙− radical anion. This was determined by the single-crystal polarized neutron diffraction study of Bu4N+ [TCNE]˙−. The experi mental results were in accord with quantum chemical calculations. The spin distribution within [TCNE]˙− according to the experiment is sp2-C:sp-C:N = 33: − 5:13.