engleski

Experimental and computational approach to catalyzed domino reactions between propargyl alcohols and CO2

Although carbon dioxide is a nontoxic and inert gas, it represents an environmental hazard because it is mainly responsible for the greenhouse effect. On the other hand, due to its abundance and renewability, CO2 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.[1–4] To overcome the thermodynamical stability of CO2, we have envisaged energetically favored Pd-catalyzed intermolecular domino reactions on suitable propargylic alcohols bearing an aryl halide moiety to produce α-alkylidene cyclic carbonates. 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.

chemistry ; propargyl alcohols ; domino reactions

nije evidentirano