The theoretical design of manganese catalysts with a Si–N–Si–C–Si–C six-membered ring core-based bowl-shaped quadridentate ligand for the hydrogenation of CO/CN bonds

Abstract

Herein, a new series of bowl-shaped quadridentate ligands with a Si–N–Si–C–Si–C six-membered ring core and their manganese catalysts were designed using the density functional theory (DFT) method for the hydrogenation of unsaturated CX (XN, O) bonds.