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. Author manuscript; available in PMC: 2024 Nov 1.
Published in final edited form as: Nat Chem. 2023 Sep 7;15(11):1569–1580. doi: 10.1038/s41557-023-01317-8

Fig. 3 |. DFT calculations on the catalytic mechanism for olefin cyclopropanation by [Fe(P3)CI].

Fig. 3 |

a, DFT calculations on the catalytic pathway and associated energies for the asymmetric cyclopropanation of styrene with α-trifluoromethyldiazomethane (1′) by [Fe(P3)Cl] in three different spin states. b, DFT study on the origin of the enantioselectivity of the asymmetric cyclopropanation of styrene with α-trifluoromethyldiazomethane (1′) by [Fe(P3)Cl].