Combining Both Acceptorless Dehydrogenation and Borrowing Hydrogen Mechanisms in One System as Described by DFT Calculations
The mechanisms for the formation of N-substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory (DFT) calculations. The release of water and molecular hydro...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2022 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/21707 |
| Acceso en línea: | http://hdl.handle.net/10256/21707 |
| Access Level: | acceso abierto |
| Palabra clave: | Deshidrogenació Dehydrogenation Funcional de densitat, Teoria del Density functionals Química verda Green chemistry |
| Sumario: | The mechanisms for the formation of N-substituted hydrazones by coupling of alcohols and hydrazine, achieved by the sequential processes of acceptorless dehydrogenation and borrowing hydrogen, has been unveiled by density functional theory (DFT) calculations. The release of water and molecular hydrogen as subproducts, combined with the Mn-PNN pincer based catalyst describe a green environment. Mechanistically, apart from describing a complex system of three coupled catalytic pathways, calculations describe the pivotal role of two intermediates, which participate in two catalytic pathways each one. Finally, predictive catalysis plays the role to push forward this reaction toward milder conditions, and thus in line with green chemistry standards |
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