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. Author manuscript; available in PMC: 2022 Apr 16.
Published in final edited form as: ACS Catal. 2021 Mar 25;11(8):4381–4394. doi: 10.1021/acscatal.0c05277

Figure 2.

Figure 2.

Theoretically predicted thermodynamics and C=O IR stretching frequency (cm−1) of (a) 1:1 and 2:1 complex formed from Fc and Ac and (b) thermodynamics of chloride migration. Reaction energies (kcal/mol) were obtained at ωb97X-D3/def2-TZVP/SMD(DCE) level of theory. Color code: Fe, cyan; Cl, magenta; O, red; C, gray; H, white.