Fig. 4.
Calculated (B3P86 solvated phase; IsoValue: 0.05): (A) SOMO of [3-Ni]– showing electron density localized on the nickel center. (B) SOMO and (C) SOMO–1 of [3-Ni]2– showing that the second electron is localized primarily on the ligands.
Calculated (B3P86 solvated phase; IsoValue: 0.05): (A) SOMO of [3-Ni]– showing electron density localized on the nickel center. (B) SOMO and (C) SOMO–1 of [3-Ni]2– showing that the second electron is localized primarily on the ligands.