Enhanced Mobility during Diels-Alder Reaction: Results ofMolecular Simulations

KM Reid and DM Leitner, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13, 3763-3769 (2022).

DOI: 10.1021/acs.jpclett.2c00886

Recent measurements indicate enhanced mobility of solvent moleculesduring Diels-Alder (DA) and other common chemical reactions. We present results ofmolecular dynamics simulations of the last stages of the DA cycloaddition reaction, from thetransition state configuration to product, of furfurylamine and maleimide in acetonitrile atreactant concentrations studied experimentally. Wefind enhanced mobility of solvent andreactant molecules up to at least a nanometer from the DA product over hundreds ofpicoseconds. Local heating is ruled out as a factor in the enhanced mobility observed in thesimulations, which is instead found to be due to solvent relaxation following the formationof the DA product.

Return to Publications page