This study focuses on uncovering the regioselectivity, directing group, ligand, and solvation effect in B-H activation, which was investigated by DFT calculations. The reaction mechanism was investigated in vacuum, and the advantageous reaction pathway and rate-determining step were determined. Furthermore, the solvation effects and the ligand that coordinated with Pd were studied. The results showed that in neutral and cationic pathways, the anion (OTf)/ligand (1,10-phenanthroline) exerted significant influence on the transition metal catalytic center Pd, thus affecting B-H activation at different sites. The solvation effects also exerted significant influence on the reaction. The greater the polarity of the solvent, the greater the influence on the energies of all stationary points.
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