Inequalities and homotopy relations in reaction topology

Global properties of potential energy hypersurfaces are analyzed using a topological model of reaction mechanisms. Homotopies (continuous deformations) of hypersurfaces are used to describe relations between reaction mechanisms in terms of topological invariants. Path‐homotopy relations in open sets of a topological space ( M , T C ), where these open sets of manifold M represent chemical structures, are suggested for the analysis of topologically significant details of reaction mechanisms. In multiply connected subsets of M path‐homotopy classes imply that the contribution of a single chemical structure to an overall reaction may lead to a variety of topologically nonequivalent reaction mechanisms, even if the reaction involves a fixed sequence of chemical structures.