| Autor: |
Vranješević, Filip, Kolympadi-Markovic, Maria, Šakić, Davor, Vrček, Valerije, Marković, Dean |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
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| Popis: |
In silico substrate design represents a novel attempt at a rational approach to organic synthesis. Likewise, CO2 has been increasingly interesting to synthetic chemists as a green, cheap and readily available carbon source. In this project, we have modelled the ability of certain unsaturated alcohols and amines to undergo a double cyclisation reaction with carbon dioxide using transition metal-based catalysts. Several substrates have been selected and synthesized. Their CO2-absorbing abilities are currently being investigated under a range of conditions and with different transition-metal based catalysts. While cyclic carbonate and carbamate formation using CO2 is a well-established synthetic procedure, the carboxylation-aromatic substitution double cyclisation is proving more challenging. The scope of this reaction will also be probed. Intermolecular reactions employing such substrates and aryl or vinyl halides are also being investigated. The compounds obtained by this process – bicyclic carbonates and carbamates – may prove to be biologically active compounds and will be tested for potential anti-bacterial and anti-cancer activity. Finally, the mechanism of this reaction will be examined both using in silico and experimental methods, such as NMR. Preliminary mechanistic studies indicate the possible formation of an epoxide intermediate in the catalytic cycle. Further mechanistic study will help to further refine catalysts for such processes. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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