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. Author manuscript; available in PMC: 2022 Feb 5.
Published in final edited form as: ACS Catal. 2021 Jan 13;11(3):1368–1379. doi: 10.1021/acscatal.0c04608

Figure 2.

Figure 2.

(A) Lowest-energy optimized structure and (B) spin-density plot for (MePDI)Fe(6a)2, computed at the B3LYP level of density functional theory with the ZORA-def2-TZVP(-f) basis set augmented by SARC/J terms for Fe, N, and C atoms in the primary coordination sphere, and the ZORA-def2-SVP basis set augmented with SARC/J terms for all other atoms. Hydrogen atoms omitted for clarity. H = white, C = gray, N = blue, Fe = tan, Fe = red-orange, positive spin density = red, negative spin density = yellow.