NCI (non-covalent interactions) and ELF (Electron Localization Function) analyses were carried out on all 16 beads of the reaction path for a deeper understanding of the electronic structure of the systems along the reaction path . NCI analysis was performed with the promolecular density method as implemented in the Multiwvfn V 3.8 program . This analysis provides qualitative data on chemical bonds and weak noncovalent interactions. The NCI surfaces are usually depicted in an RGB scale, with green and blue surfaces indicating weak and strong attractive interactions, whereas red color indicates repulsive interactions. For ELF, the wavefunction was obtained for all the 16 optimized beads, and then basin analysis implemented in Multiwvfn V 3.8 was used. Basins associated with catalytically relevant atoms in the reactant, transition state and product were further analyzed by obtaining the sum of dipoles in the specified basins, using an approach reported in a previous study . Information regarding individual basins is provided in Table and Table . The images were rendered using VMD.