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

TL;DR

This study explores how a molecule with a special carbon structure can efficiently convert acetone into isopropyl alcohol using hydrogen.

Contribution

The study demonstrates the catalytic potential of a planar tetracoordinate carbon compound in hydrogenation reactions.

Findings

The reaction begins with the insertion of acetone's carbonyl into the Mg–H bond of the catalyst.

Hydrogen dissociates into a proton−hydride pair, regenerating the catalyst in the product state.

Intrinsic reaction coordinate calculations confirm the validity of the proposed reaction pathway.

Abstract

The current study, employing density functional theory, reports the hydrogenation of acetone to isopropyl alcohol catalyzed by CAl3MgH2
¯, which contains a planar tetracoordinate carbon (ptC). Various computational approaches are employed to analyze acetone hydrogenation using the CAl3MgH2
¯ as a potential catalyst. The reaction initiates with the carbonyl insertion into the Mg–H bond of the CAl3MgH2
¯, followed by hydrogenation using molecular hydrogen (H2). Analysis of natural atomic charges confirms that the H2 molecule dissociates heterolytically into a proton−hydride pair, thereby regenerating the CAl3MgH2
¯ 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.

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