engleski

Green synthesis of cyclic carbonates from carbon dioxide

Although carbon dioxide (CO2) is a nontoxic and inert gas, it represents an environmental hazard because it is mainly responsible for the greenhouse effect, and furthermore for the global warming. On the other hand, being the final product of every hydrocarbon combustion, CO2 is an abundant and renewable carbon source. It is considered as an attractive C1 building block in modern organic synthesis for producing highly valued and biologically active chemicals, such as carbonates and carbamates, following the principles of green chemistry.[1] To overcome the thermodynamic and kinetic stability of CO2, we have envisaged energetically favored Pd-catalyzed inter- or intramolecular C-C cross-coupling reactions on suitable propargylic alcohol substrates. Notably, calculations based on density functional theory (DFT) method predict that these reactions are exergonic owned to product stabilization through the formation of additional C-C bonds. Our combined studies -experimental and computational- enable the rational design of new CO2 trapping substrates and the preparation of useful fine chemicals such as cyclic carbonates.

carbon dioxide¸ cyclic carbonates, in-silico studies, catalysis

nije evidentirano