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In silico Substrate Design for CO2 Capture in the Catalytic Formation of Carbonates and Carbamates

The optimization of reaction substrates and conditions using in silicomethods represents the future of organic synthesis. We have evaluated potential substrates for a novel CO2capture reaction (see below) using QM analysis of reaction thermodynamics (with B3LYP/B2PLYP functionals) and selected several molecules that appeared promising. These substrates will now be synthesized and tested for CO2capture under a range of experimental conditions and catalysts. If successful, this method will enable us to produce a complex cyclic carbonate (or carbamate) motif using a simple reaction under mild conditions and a very cheap, environmentally friendly reactant (CO2). In addition, the mechanism of this reaction will be studied to further optimize the reaction conditions in silico. Finally, as cyclic carbonate and carbamate moieties are often present in many small molecule therapeutics (e.g. Efavirenz and Linezolid), the products of this reaction will be tested for anti-cancer and antibacterial activity

In silico ; Catalysis ; CO2

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