Mechanism of alkylation of toluene by ethene over Na atoms and Na2 molecules. A DFT study

The side-chain mechanisms of alkylation of toluene by ethene over basic catalysts were modeled at the DFT/UB3LYP/6-311++G** level. The basic catalysts were modeled either by the Na radical atom or by the Na2 molecule. Comparison of the reaction paths for radical and non-radical mechanisms running on metals (Na or Na2) shows that the radical mechanism is disfavored by both thermodynamics and kinetics.