Quantum-chemical simulation of the allyl isomerization of allylbenzene in the presence of gold atom

The isomerization of allylbenzene into trans- and cis-beta-methylstyrene was simulated by the PBE density functional method for the allylbenzene-Au (z) (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 Au(0) to Au(+). The experimentally observed preferential formation of trans-isomer is verified by our calculations.