Abstract
Hydroboration and hydrogenation reductions of CO2 catalyzed by a porphyrinoid-based dimagnesium(I) electride (Mg2EP) were investigated by density functional theory calculations. Herein, the presence of potentially excess electrons located at the Mg-Mg bond endows Mg2EP with the ability to activate small molecules such as CO2, HBpin, and H2, thus opening up the possibility for further CO2 conversion. The Mg2EP-catalyzed hydroboration of CO2 to HCOOBpin is predicted to have relatively higher activity in comparison to the hydrogenation reduction to formic acid (HCOOH). Interestingly, the common solvent molecule tetrahydrofuran as an auxiliary can coordinate with the Mg center to effectively weaken the bonding interaction between the dimagnesium center and the intermediate species from the CO2 conversion, thereby promoting the catalytic cycle for the CO2 hydroboration. The present results suggest that the electride Mg2EP is promising for the molecular catalyst in the CO2 transformation.
Published Version
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