Linear Reaction Mechanisms

All topologically distinct linear mechanisms (Le., mechanisms containing one reaction intermediate on both the left-hand and right-hand sides) of chemical reactions involving up to 16 elementary steps, up to 12 intermediates, and up to 6 reaction routes were computer enumerated and generated. The methodology previously developed for classifying, coding, and analyzing the complexity of such mechanisms was further developed. The complexity analysis of the topological structure of these mechanisms is extended here to all 390 mechanisms that incorporate 4 reaction routes and up to 6 reaction intermediates; these mechanisms are presented with their kinetic graphs, codes, and complexity indexes. Topological patterns that increase or preserve complexity were analyzed in detail and generalized in a complexity flow chart of potential use in the computerized elucidation of reaction mechanisms.