Collect. Czech. Chem. Commun. 1985, 50, 1121-1132

Topological aspects of chemical reactivity. Reorganisation of electron density in allowed and forbidden reactions

Robert Ponec

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


The selection rules in chemical reactivity are discussed from the point of view of the differences in the character of the electron density reorganisation in allowed and forbidden reactions. It was shown that the allowed reactions are characterized by the maximum conservation of electron pairing along the whole reaction path. On the other hand for the forbidden reactions a critical point lies on the corresponding concerted reaction coordinate in which one electron pair is completely splitted.