Collect. Czech. Chem. Commun.
1985, 50, 1121-1132
https://doi.org/10.1135/cccc19851121
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
Abstract
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.
