Cationic intermediates in Friedel–Crafts acylation: structural information from theory and experiment†‡
Abstract
Experimentally-determined intramolecular and intermolecular deuterium kinetic isotope effects and computational studies imply three possible kinetic scenarios for the Friedel–Crafts acylation of xylene. The influence of the structural and energetic properties of the π-complexes and σ-complex upon the observed isotope effects is explored.