Kinetic Selectivity of Lithium Alkyl Carbonate Formation from Combination Reactions of Ethylene Carbonate Radical Anions

The mechanism responsible for predominant alkyl carbonate formation over butylene dicarbonate from the reductive decomposition of ethylene carbonate has been elucidated using ab initio molecular dynamics with explicit solvent and metadynamics. This work highlights the importance of kinetic effects associated with the local solvent environment in determining electrolyte decomposition processes.