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.