Application of Graph Theory to Chemical Kinetics, 3. Topological Specificity of Multiroute Reaction Mechanisms

A structural analysis and classification of the reaction networks of the multiroute reactions is made using the bipartite graph method. Simple submechanisms of the overall reaction mechanism are defined, so as to correspond to routes with minimal stoichiometric numbers. The possibility for balancing the intermediate species is advocated as the major classificational criterion which discriminates three categories of multiroute mechanisms: balanced, partially balanced, and unbalanced ones. Balanced mechanisms are further classified according to the number and topological type (catalytic and noncatalytic, Cand N-type, respectively) of the simple submechanisms. The common classes of purely catalytic, noncatalytic conjugated, and chain reactions appear with distinct mechanistic topology, as do the subclasses of nonbranched and branched chain reactions.