title: 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.
authors.affiliation: Dept. of Chemistry and Biochemistry, University of California, Merced, USA.
authors.forename: Hui
authors.initials: H
authors.lastname: Zhu
authors.forename: Matthew P
authors.initials: MP
authors.lastname: Meyer
mesh_terms: D000215:Acylation; D000077410:Aluminum Chloride; D017607:Aluminum Compounds / Q000737:chemistry; D002384:Catalysis; D002412:Cations / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D003903:Deuterium / Q000737:chemistry; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D014992:Xylenes / Q000737:chemistry*
chemical_list: D017607:Aluminum Compounds; D002412:Cations; D002712:Chlorides; D014992:Xylenes; D000077410:Aluminum Chloride; D003903:Deuterium