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(a) Calculated SOMO, SOMO–1, and (b) spin-density plot for the S = 1 state of [i-PrNDI]Ni2(CPh2) (3). Fractions of the total spin density for the two Ni atoms and the NDI ligand are shown. The i-Pr groups are truncated to Me groups in the model. M06L/6–311G(d,p) level of DFT.
