Stepwise or concerted? DFT study on the mechanism of ionic Diels-Alder reaction of chromanes

Abstract

The stepwise and concerted Ionic Diels-Alder reaction between phenyl (pyridin-2-ylmethylene) 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