Details of DFT calculations
Geometry optimizations and frequency calculations for all reactants, intermediates, products, and transition states (TSs), were performed using DFT, as implemented in the Gaussian 16 quantum chemistry package.[35] We selected the B3LYP functional,[36,37,38,39] which combines Becke’s 1988 exchange functional with the correlation functional by Lee, Yang, and Parr.
As for the basis sets, the full-electron basis set 6-311G** for O, H, C, Mg and Zn atoms was chosen. After geometry optimization calculations, vibrational frequency calculations were conducted to check the nature of stationary points on potential energy surfaces (minima or TS). Intrinsic reaction coordinate (IRC) calculations [40] were performed to confirm the obtained reactant and product connected through the TS.