Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules

• Published in: Structural chemistry 2021-06, Vol.32 (3), p.1327-1340
• Main Authors: Sabet-Sarvestani, Hossein, Eshghi, Hossein
• Format: Article
• Language: English
• Subjects: Carbon dioxide; Catalysts; Chemical equilibrium; Chemistry; Chemistry and Materials Science; Computer Applications in Chemistry; Hydroboration; Original Research; Physical Chemistry; Reaction mechanisms; Reducing agents; Theoretical and Computational Chemistry; Thermodynamic properties
• ISSN: 1040-0400; 1572-9001
• DOI: 10.1007/s11224-020-01704-8

Hydroboration of CO 2 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 CO 2 hydroboration. Overcoming the non-covalent 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 CO 2 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 CO 2 hydroboration by the energetic span model revealed that CO 2 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.