Collect. Czech. Chem. Commun. 1986, 51, 175-187

Topological aspects of chemical reactivity. A simple method for estimating the activation energies in pericyclic reactions

Robert Ponec

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


A simple topological model allowing to estimate the activation energies in thermally initiated pericyclic reactions is proposed. The formalism of the model is closely connected with the recently formulated overlap determinant method. Due to its simplicity the proposed model is especially convenient for the semiquantitative estimate of the reactivity, e.g. in computer designed synthesis where even the simplest quantum chemical procedures are still too time consuming.