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. Author manuscript; available in PMC: 2022 Aug 1.
Published in final edited form as: Chem Rev. 2022 Jan 25;122(14):12207–12243. doi: 10.1021/acs.chemrev.1c00915

Figure 37.

Figure 37.

Comparison periodic (left) and cluster model analysis (right) of CH4 hydroxylation by Fe(IV)=O centers in Fe-CHA, performed at the Adiabatic Connection Fluctuation−Dissipation Theorem in its Random Phase Approximation (blue) and PBE-D2 (red) levels of theory. Structures: A –reactant complex, B – H-atom transfer TS, C – CH3 radical first product, D – C-O bond formation TS, E – Fe-methanol adduct. Color legend: blue: Al; yellow: Si; red: O; gold: Fe. Reproduced from ref 117. Copyright 2016 American Chemical Society.