Abstract
The isomerization of allylbenzene into trans- and cis-β-methylstyrene was simulated by the PBE density functional method for the allylbenzene-Auz (z = 0, +1) system. It was discovered that the activation energy falls and the rate constant of allylic isomerization of allylbenzene rises upon the transition from Au0 to Au+. The experimentally observed preferential formation of trans-isomer is verified by our calculations.
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