Theoretical investigation on the selectivity in the palladium-catalyzed reaction of oxidative carbonylation-carbocyclization-carbonylation-alkynylation of enallene

摘要

AbstractThe mechanistic study of palladium-catalyzed reaction of oxidative carbonylation-carbocyclization-carbonylation-alkynylation of enallene was carried out by using density functional theory (DFT). Our calculated results indicate thatP1is the only product and other side products could not be obtained in the experiment. The instability ofP2is caused by the strong ring strain. Without the coordination of CO,P3andP4are calculated to be inaccessible.P1is preferred overP5can be attributed to the electronic effect by performing NBO analysis. The present calculated study elucidates the experimental observation at the molecular level.]]>