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. Author manuscript; available in PMC: 2023 Jul 18.
Published in final edited form as: Science. 2021 Jul 16;373(6552):327–331. doi: 10.1126/science.abd5803

Fig. 4. Comparison of reaction coordinates for *BEA (red) and CHA (black) after H-atom abstraction.

Fig. 4.

The reaction coordinates for radical rebound (left) and cage escape (right) are shown. Free energy changes (ΔG at 300 K, ΔH in parentheses) are given relative to the α-Fe(III)-OH···CH3 van der Waals complex produced during H-atom abstraction from CH4 by α-Fe(IV)=O. The insets show how the van der Waals surface of an 8MR of CHA compares to that of a 12MR of *BEA, illustrating how the constricted CHA 8MR creates a steric barrier for radical escape from the CHA active site (TS1).