Hydroboration of CO2 has been recognized as a desirable reaction for value-added chemical production. The main aims of this report are to introduce and study the mechanism of action of some designed catalysts in CO2 hydroboration. Overcoming the noncovalent interaction between the Si and N atoms in some Si/N π-conjugated molecules results in the formation of Si/N catalysts which can be carried out by a thermodynamically favorable reaction between the π-conjugated molecules and the borane molecule. The designed catalysts can be used as a reducing agent in CO2 hydroboration. Various substituents of Si/N π- conjugated molecules were studied for the formation of reducing catalysts. Thermodynamic properties were justified by nucleus-independent chemical shift and reduced density gradient analyses. Kinetic studies of CO2 hydroboration by the energetic span model revealed that CO2 reduction by the designed Si/N catalysts is the most effective step in the reaction mechanism. Finally, the independent gradient method was applied to get some insight.

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