# 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.

## Key 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.