Collect. Czech. Chem. Commun.
1987, 52, 2603-2612
https://doi.org/10.1135/cccc19872603
Topological aspects of chemical reactivity. Valency changes in the course of chemical reactions
Robert Ponec
Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6-Suchdol
Abstract
The Jug and Gopinathan approach to the use of valency changes for the characterization of chemical reactions is generalized by incorporating it into the framework of the recently proposed topological description of chemical reactivity in terms of the overlap determinant method. The conclusions of the simple topological analysis agree with the results of the direct quantum chemical treatment, indicating thus that the overlap determinant method depicts correctly the principal features of the electron density reorganization occuring during the chemical reactions.
