Mechanism of alkylation of toluene by ethene over Na atoms and Na-2 molecules. A DFT study

作者：Ostrowski Slawomir; Dobrowolski Jan Cz^*

来源：Journal of Molecular Structure (Theochem), 2010, 941(1-3): 102-106.

DOI：10.1016/j.theochem.2009.11.010

• Alkylation
• Basic catalyst
• Catalytic
• DFT
• Radical mechanism
• Toluene

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-center dot radical atom or by the Na-2 molecule. Comparison of the reaction paths for radical and non-radical mechanisms running on metals (Na-center dot or Na-2) shows that the radical mechanism is disfavored by both thermodynamics and kinetics.

• 出版日期2010-2-15