Modeling mechanochemistry: pressure dependence of Diels–Alder cycloaddition reaction kinetics
Nicholas Hopper, François Sidoroff, Juliette Cayer-Barrioz, Denis Mazuyer, Bo Chen, Wilfred T. Tysoe
Abstract
We analyze the effect of pressure on the Diels–Alder (D–A) dimerization reactions using Evans–Polanyi (E–P) theory, a thermodynamic analysis of the way in which a perturbation, in this case a hydrostatic pressure, modifies a reaction rate.
Topics & Concepts
MechanochemistryHydrostatic pressureDiels–Alder reactionKineticsCycloadditionChemistryComputational chemistryHigh pressureReaction rateAlderThermodynamicsMaterials sciencePhysical chemistryOrganic chemistryCatalysisPhysicsClassical mechanicsEcologyBiologyChemical Thermodynamics and Molecular StructureForce Microscopy Techniques and ApplicationsCrystallography and molecular interactions