Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416740 | Journal of Molecular Structure: THEOCHEM | 2010 | 5 Pages |
Abstract
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.
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Authors
SÅawomir Ostrowski, Jan Cz. Dobrowolski,