Fig. 9: DFT calculations and distortion-interaction analysis for the stereo-determined step.

Calculations were performed at the B3LYP-D3/Def2-TZVP/SMD (Ethanol)//B3LYP-D3/Def2-SVP/SMD (Ethanol) level of theory. Graphical structures were visualized with CYLview (Version 1.0b).