A computational study on the [3+2] cycloaddition of para-quinone methides with nitrile imines: a two-stage one-step mechanism

摘要

In the present work, the [3+2] cycloaddition reaction of para-quinone methides and nitrile imines, experimentally researched by Su and coworkers, is studied using density functional theory. A good agreement is observed between the experimental finding and the results obtained from the Fukui functions and potential energy surface analyses. Also, we found that the reaction is relatively polar in character and takes place via a two-stage one-step mechanism. Graphic abstract