A graph-theoretical model of complex reaction mechanisms: Multifunctional catalytic systems

This article deals with the problems related to the elucidation of the stru ctures of the mechanisms in multifunctional catalytic systems (MFCSs). Grap h theory can be used to classify these mechanisms. The elements of the mech anisms are circuits (cycles in the subnetwork of intermediates of a mechani sm). A circuit can be (1) balanced, when it has a unique overall equation t hat characterizes the catalytic function of a circuit, or (2) unbalanced, i n which case it has no unique overall equation. The structure of MFCS may b e characterized by the list of circuits in the subnetwork of intermediates and a special graph that reflects specific relations between steps, circuit s, and their catalytic functions. The equivalence classes of these graphs m ay play the role of a feature that classifies MFCSs. Examples of MFCSs are considered for various mechanisms in the catalytic systems of metal complex es.