Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Density functional theory calculations were used to systematically explore the effects of axial ligation by solvent molecules on reactivity and selectivity dirhodium tetracarboxylates with diazo compounds in context C–H insertion into propane. Insertions three types compounds?acceptor/acceptor, donor/acceptor, donor/donor?promoted tetraformate tested without for no surrounding solvent, dichloromethane, isopropanol, acetonitrile. Magnitudes, origins, consequences structural electronic changes arising from characterized. The results suggest that affects barriers N2 extrusion insertion, former a larger extent.