Collect. Czech. Chem. Commun. 1992, 57, 1177-1185

Chemical Bonds and Their Transformations in the Course of Chemical Reactions

Robert Ponec and Martin Strnad

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


The Julg's concept of chemical bond as a region of small charge fluctuation was generalized by incorporating into the framework of recently proposed overlap determinant method. The resulting generalization allowing a simple theoretical description of structural transformation in terms close to classical picture of disappearing and newly formed chemical bonds was applied to the analysis of several selected pericyclic reactions both allowed and forbidden. The forbidden reactions were shown to be accompanied by deeper charge fluctuations than the allowed ones.