Theoretical investigation on the palladium-catalyzed diastereoselective oxidative carbocyclization of enallenes assisted by hydroxyl group

Computational insights into the coupling mechanism of benzoic acid, phenoxy acetylene and dihydroisoquinoline catalyzed by silver ion as polarizer and stabilizer

“…Moreover, M06-L can provide accurate information for reaction systems containing transition metals, and M06-2X has good performance in describing the main-group thermochemistry. To differentiate the two indistinguishable pathways in the coupling of benzoic acid and phenoxy acetylene catalyzed by Ag + , the conventional B3LYP functional [34][35][36][37] was applied to revisit this process at the same basis set level. In addition, frequency verification was performed to judge a transition state or a local minimum according to the number of imaginary frequency (0 or 1).…”