Collect. Czech. Chem. Commun. 1987, 52, 555-562

Topological aspects of chemical reactivity. On the similarity of molecular structures

Robert Ponec

Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6-Suchdol


A topological similarity index is introduced, allowing to characterize quantitatively the extent of reorganization of electron density in the course of chemical reactions. The possible application of this new index for the description and the classification of chemical reactions is discussed on the basis of certain analogy of similarity criteria with the so-called least-motion principle.