Theoretical calculation of regioselectivity and solvation effects on B-H activation of -carborane guided by directing group.

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.