APPLICATION OF GRAPH-THEORY TO CHEMICAL-KINETICS .3. TOPOLOGICAL SPECIFICITY OF MULTIROUTE REACTION-MECHANISMS

A structural analysis and classification of the reaction networks of t he multiroute reactions is made using the bipartite graph method. Simp le submechanisms of the overall reaction mechanism are defined, so as to correspond to routes with minimal stoichiometric numbers. The possi bility for balancing the intermediate species is advocated as the majo r classificational criterion which discriminates three categories of m ultiroute mechanisms: balanced, partially balanced, and unbalanced one s. Balanced mechanisms are further classified according to the number and topological type (catalytic and noncatalytic, C- and N-type, respe ctively) of the simple submechanisms. The common classes of purely cat alytic, noncatalytic conjugated, and chain reactions appear with disti nct mechanistic topology, as do the subclasses of nonbranched and bran ched chain reactions.