Catalytic hydrogenation of acetone to isopropyl alcohol with CAl3MgH2¯ containing planar tetracoordinate carbon

The current study, employing density functional theory, reports the hydrogenation of acetone to isopropyl alcohol catalyzed by CAl 3 MgH 2 ¯ , which contains a planar tetracoordinate carbon (ptC). Various computational approaches are employed to analyze acetone hydrogenation using the CAl 3 MgH 2 ¯ as a potential catalyst. The reaction initiates with the carbonyl insertion into the Mg–H bond of the CAl 3 MgH 2 ¯ , followed by hydrogenation using molecular hydrogen (H 2 ). Analysis of natural atomic charges confirms that the H 2 molecule dissociates heterolytically into a proton−hydride pair, thereby regenerating the CAl 3 MgH 2 ¯ in the product state. Intrinsic reaction coordinate calculations confirm the true connection between the reactant and product in the reaction pathway. This investigation highlights the potential of the ptC molecule as a catalyst and delineates the way for new opportunities in ptC-based catalysts.