Modelling kinetic isotope effects for Swern oxidation using DFT-based transition state theory
D. Christopher Braddock, Siwoo Lee, Henry S. Rzepa
Abstract
Kinetic isotope effects (KIEs) computed using DFT theory for the intramolecular hydrogen transfer step of the Swern oxidation compare well with experiment if basis sets of triple- or quadruple-ζ rather than double-ζ quality are used.
Topics & Concepts
Swern oxidationTransition state theoryKinetic energyKinetic isotope effectChemistryDensity functional theoryThermodynamicsComputational chemistryKineticsOrganic chemistryNuclear physicsPhysicsReaction rate constantDeuteriumDimethyl sulfoxideQuantum mechanicsAdvanced Chemical Physics StudiesChemical Reactions and IsotopesQuantum, superfluid, helium dynamics