Abstract
An attempt is made to describe the electronic structure of molecules and supermolecules in terms of graphs. Bearing in mind that the map of localized orbital centroids is a line graph, the localization process can be seen as a way of generating an electronic description of molecules. A set of Lewis-type rules is defined which is capable of predicting chemical graphs for molecules, as well as for radicals and transition structures. Considering the electronic change which occurs along a reaction pathway, ldoriented transformation graphsrd can be written which summarize the electronic reorganization. This analysis suggests a definition for the least change of electronic structure during a chemical process.
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