Fig. 3: DFT-calculated intrinsic reaction mechanism. | Nature Catalysis

Fig. 3: DFT-calculated intrinsic reaction mechanism.

From: Engineered cytochrome P450 for direct arylalkene-to-ketone oxidation via highly reactive carbocation intermediates

Fig. 3

a, Calculated energy profile (ΔG and electronic energy (ΔE)) for the competing epoxidation and ketone formation pathways for trans-β-methylstyrene (1) using a computational truncated model. The energies of the doublet and quartet electronic states are reported in kcal mol−1. b, DFT-optimized structures for the radical (Int1) and carbocation (Int2) intermediates, and their ΔΔG. The key distances, dihedral angle (highlighted in orange) and spin densities (ρ) are given in ångstroms (Å), degrees (°) and atomic units (a.u.), respectively.

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