Stepwise or Concerted? DFT study on the mechanism of Ionic Diels Alder reaction of chromans

Mina Haghdadi, Soghra Mousavi, Hassan Ghasemnejad

Abstract


The stepwise and concerted Ionic Diels-Alder reaction between phenyl (pyridin-2-yl methylene) oxonium and styrene derivatives are explored using theoretical method. The results support using computational method via persistent intermediates. The DFT method was essential to reproduce a reasonable potential energy surface for these challenging systems.


Keywords


Styrene, Ionic Diels-Alder reaction, stepwise, concerted, DFT study, reactivity indices



DOI: https://doi.org/10.2298/JSC150420089H

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