Fig. 4: Derivatization of products and reaction profile. | Nature Catalysis

Fig. 4: Derivatization of products and reaction profile.

From: A modular synthesis of azetidines from reactive triplet imine intermediates using an intermolecular aza Paternò–Büchi reaction

Fig. 4

a, Derivatization of azetidine products (see Supplementary Methods for details). b, Reaction profile calculated using DFT SMD(1,2-dichloromethane)-M06-2X-D3/def2-TZVP in kcal mol−1. c, Potential energy surface calculated using DFT SMD(1,2-dichloromethane)-M06-2X-D3/def2QZVP//SMD(1,2-dichloromethane)-M06-2X-D3/def2-SVP. d, Frontier molecular orbitals of isobutene and 3A′. r.t., room temperature. HOMO, highest occupied molecular Orbital; HSOMO, highest singly occupied molecular orbital; LUMO, lowest unoccupied molecular orbital; LSOMO, lowest singly occupied molecular orbital.

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