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Cyclic carbamate formation through transition metal-catalyzed CO2 capture – an in silico approach

The optimization of reaction substrates and conditions using in silico methods represents the future of organic synthesis. We have evaluated potential substrates for a novel Pd-catalyzed CO2 capture reaction using QM analysis of reaction thermodynamics (with B3LYP/B2PLYP functionals) and selected several amines that appeared promising. These substrates have been synthesized and are currently being tested for CO2 capture under a range of experimental conditions and catalysts. A similar reaction has been reported by Nevado’s group in 2016.[1] However, if successful, our intramolecular cascade reaction will enable us to produce a complex cyclic carbamate motif in one step 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 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.

catalysis ; CO2 ; carbamate

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