Skip to main content
. Author manuscript; available in PMC: 2022 Aug 13.
Published in final edited form as: J Am Chem Soc. 2021 Jan 4;143(2):817–829. doi: 10.1021/jacs.0c09839

Figure 4.

Figure 4.

(a) Molecular orbital picture of (LX)Ni(NR); SOMO plot for (b) (TrHBOX)Ni(NAd) and (c) (AdFL)Ni(NAd) from geometry optimized DFT calculations. Nitrogen 2px and nickel 3dxz contributions toward SOMO are listed. uB3LYP/def2-TZVP(Ni, N, O)+def2-SVP(C, H).