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. Author manuscript; available in PMC: 2021 Jun 7.
Published in final edited form as: Organometallics. 2019 Oct 10;38(21):4224–4232. doi: 10.1021/acs.organomet.9b00534

Figure 4.

Figure 4.

Overlay of experimental and TDDFT calculated spectra of 1 showing acceptor molecular orbitals for pre-edge transitions. Orbitals are plotted at an isovalue of 0.03 au. TDDFT calculations were initiated from B3LYP single point calculations employing the CP(PPP) basis set on Fe and ZORA-def2-TZVP(-f) basis set on all other atoms.