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Chem Commun (Camb)
; 57(6): 761-764, 2021 Jan 26.
Article
in English
| MEDLINE
| ID: mdl-33350413
ABSTRACT
In the presence of multiple electrophiles, the reaction sequence is a critical mechanistic problem. Here, we report a theoretical study on the mechanism of phosphine-catalyzed [8+2] cycloaddition of heptafulvenes and allenoate. DFT calculations showed that electrophilicity is the barrier for nucleophilic attack, while it fails in the prediction of priority.