| A comparative study on the mechanism of propenylnaphthalene and allylmethylstannane in the presence of Palladium had been investigated using density functional theory. Theη1,η3-bisallylpalladium complexes were the most active intermediates in the reaction; the transition state for the cis-isomer had a more favorable energy than for the corresponding trans-isomer; p-dearomatized products would be feasible to get if the intermediate was a kind of structure conjugating with the aromatic ring in the metal-mediated dearomatization of chemistry, otherwise o-products would be easy to obtain. Also this study examined several factors which affected the dearomatization reaction; for example, with the help of PH3, charge transferred from allyl and PH3 to Pd which made the energy change less; the destruction of the longπconjugated system had little effect on the energy change of the dearomatization reaction, while the secondary bond and the hyperconjugate system were the necessary factor which led to the products step by step.
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