Fig. 7: Visualization study and energy decomposition of the TSs. | Nature Communications

Fig. 7: Visualization study and energy decomposition of the TSs.

From: Mechanistic study on the side arm effect in a palladium/Xu-Phos-catalyzed enantioselective alkoxyalkenylation of γ-hydroxyalkenes

Fig. 7: Visualization study and energy decomposition of the TSs.The alternative text for this image may have been generated using AI.

a Optimized TS structures for Pd/Xu8 and Pd/Xu6 catalyzed reactions of 1a and 2a. CH-π interaction between side-arms and substrates in Xu8 major is shown as green isosurfaces. b Energy difference decomposition result of Xu-Phos-vinyl substrate dimers. ΔE is calculated as minor structure energy subtracted major structure energy. EXu-Phos represents the energy of Xu-Phos, Evinyl represents the energy of the vinyl substrate, and Eint represents the interaction energy between Xu-Phos and the vinyl substrate. c The core structure and CH-\({{{{{\boldsymbol{\pi }}}}}}\) interaction of Xu8 major TS. CH-\({{{{{\boldsymbol{\pi }}}}}}\) interaction is denoted with red dashed lines. The value of approximate intensity of the CH-\({{{{{\boldsymbol{\pi }}}}}}\) interaction and the difference of interaction energy between dimers in Xu6 and Xu8 are also shown.

Back to article page