Computational Insights into the Effect of Ligands and Transition-Metal Centers on the Mechanism and Regioselectivity of Hydrosilylation of Alkenes

Development of sustainable synthetic methods for the hydrosilylation of alkenes, catalyzed by 3d transition metals, offers a promising alternative to traditional noble metal catalysts. This study presents a computational mechanistic investigation into the hydrosilylation of alkenes, focusing on the role of ligands and metal centers in modulating the reaction's mechanism and regioselectivity. The ligand's electronic and steric properties were found to modulate the regioselectivity for cobalt catalysts, with phosphine ligand (xantphos) promoting higher linear selectivity compared to nitrogen-based ligand (