Extended Data Fig. 2: Computational and experimental exploration of the generation of the iminyl radical.
From: Photoenzymatic stereoablative enantioconvergence of γ-chiral oximes via hydrogen atom transfer
a, The photochemical process that results in the formation of an iminyl radical and FMNsq. Calculations were performed at the um062x-D3/def2tzvpp (SMD, ε = 4.0) // um062x-D3/def2svp (gas) level. Quantitative electron transfer dynamics were calculated using the interfragment charge transfer (IFCT) method, facilitated by Multiwfn43 software. Note that the atoms were held constant during geometry optimization, highlighted by green. For the dominant molecular orbital transitions contributing to CT excitation, the colours coding with green and blue represent positive and negative orbital phases, respectively. b, In-depth experimental assessment of hydrogen bond in tyrosine residues. Reactions were performed under the standard conditions.
