Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics · 1984 · 288 citations · 0 references
Natural SciencesChemistryChemical KineticsQuantum ChemistryReaction EngineeringChemical Reaction KineticsReaction Mechanism AnalysisReaction Mechanism ModelingReaction MechanismsReaction PathwaysTransition State TheoryBimolecular ReactionsTransition State AnalysisTransition State StructureUnimolecular Reactions
A general method is described for the location of transition states in reaction mechanisms. Transition states for unimolecular and bimolecular reactions can be identified. The procedure is fully automatic, once reactants and products are characterised, and no assumptions as to the geometry of the transition state or of the mechanism are necessary. Examples are given of the Cope and Claisen reactions.