Fig. 5: Gibbs free energy diagram for the imidazole-bound heme with BDK and styrene. | Nature Communications

Fig. 5: Gibbs free energy diagram for the imidazole-bound heme with BDK and styrene.

From: Mechanistic manifold in a hemoprotein-catalyzed cyclopropanation reaction with diazoketone

Fig. 5

The main cyclopropanation pathway is shown in black, with alternative/competing pathways colored in orange (O-bound heme-diazo complex formation), green (N-bound heme-diazo complex formation) and blue (Mb-cIII formation from IPC). ΔG values are calculated at the wB97XD/6–311G(d)-LANL2DZ level (see the Supplementary Information for details). NMI 5-methyl-imidazole. ISC intersystem crossing. * ΔG of TSN could not obtained due to its highly unstable nature. Calculated ΔG of intermediate after TSN is +36.4 kcal/mol indicating that ΔG(TSN) must be >36 kcal/mol.

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