Theoretical introduction and design of Si/N catalysts as efficient reducing agents in CO2 hydroboration by planar Si/N π-conjugated molecules
| Autor: | Hossein Sabet-Sarvestani, Hossein Eshghi |
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| Rok vydání: | 2021 |
| Předmět: |
Reaction mechanism
010405 organic chemistry Chemistry Reducing agent Borane Conjugated system 010402 general chemistry Condensed Matter Physics Kinetic energy 01 natural sciences 0104 chemical sciences Catalysis Hydroboration chemistry.chemical_compound Computational chemistry Molecule Physical and Theoretical Chemistry |
| Zdroj: | Structural Chemistry. 32:1327-1340 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-020-01704-8 |
| Popis: | 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 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 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. |
| Databáze: | OpenAIRE |
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