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Useful compounds from CO₂ by in silico directed catalytic synthesis

The fine-tuning of synthetic pathways based on in silico considerations represents the future of organic chemistry. Likewise, the use of CO2 as a green, cheap and readily available carbon source in synthetic chemistry has been an area of increased interest. In this project, we have modelled the ability of certain unsaturated alcohols and amines to undergo a double cyclisation with CO2 using transition metalbased 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. 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 activity. Finally, the mechanism of this reaction will be examined both using in silico and experimental methods. This will help to further refine catalysts for such processes.

CO2, fixation carbamates, carbonates. Pd catalyzed

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