Topological Atomic Charges, Valencies, and Bond Orderst
نویسندگان
چکیده
Theorems and corollaries are proved and relationships are derived for the atomic and bond moments of energy in molecules and solids or, in terms of graph theory, for the self-retuming walks SRWs that begin in graph vertexes and edges, respectively. Topological atomic charges, valencies, and bond orders are introduced by means of the limit distributions of the SRWs. A hierarchical system of topological rules on atomic and bond reactivity is presented proceeding from the alternating positive and negative contributions to the atomic and bond moments. Some light is thus shed on the topological control of chemical reactivity.
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