Abstract
DFT and experimental study of CO2 reaction with cyclic alkene epoxides to form carbonates using ammonium salts and ZnBr2 as catalyst.
Highlights
The main sources of anthropogenic CO2 emissions are from the use of fossil fuels such as natural gas, oil and coal
Cyclic carbonate synthesis from epoxide and carbon dioxide has been an active field of research for a number of years.[7,12,13,14,15]
We have studied the mechanism of carboxylation of cyclopentene using DFT methods which indicate that the Zn Lewis acid centres in the Bu4NBr and ZnBr2 catalyst system play an important role in stabilising the intermediates and transition states
Summary
The main sources of anthropogenic CO2 emissions are from the use of fossil fuels such as natural gas, oil and coal. We have investigated the epoxidation of cycloalkenes, using supported gold and gold–palladium nanoparticles as catalysts under solvent free conditions with air as the oxidant and small amounts of a radical initiator.[27] A range of substrates was tested with varying ring size (C5 to C12). We combined our experimental data with DFT calculations for the example of cyclopentene oxide in order to obtain a complete understanding of the reaction route. This allows us to highlight the role of ZnBr4 as a co-catalyst and to discuss the origin of the side products observed. A transition state was accepted only when a single negative mode corresponding to the expected reaction co-ordinate was found in a frequency calculation
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