TOPOLOGICAL ATOMIC CHARGES, VALENCIES, AND BOND ORDERS

Theorems and corollaries are proved and relationships are derived for the atomic and bond moments of energy in molecules and solids or, in t erms of graph theory, for the self-returning walks SRWs that begin in graph vertexes and edges, respectively. Topological atomic charges, va lencies, and bond orders are introduced by means of the limit distribu tions of the SRWs. A hierarchical system of topological rules on atomi c and bond reactivity is presented proceeding from the alternating pos itive and negative contributions to the atomic and bond moments. Some light is thus shed on the topological control of chemical reactivity.