ENUMERATION, CODING, AND COMPLEXITY OF LINEAR REACTION-MECHANISMS

All topologically distinct linear mechanisms (i.e., mechanisms contain ing one reaction intermediate on both the left-hand and right-hand sid es) of chemical reactions involving up to 16 elementary steps, up to 1 2 intermediates, and up to 6 reaction routes were computer enumerated and generated. The methodology previously developed for classifying, c oding, and analyzing the complexity of such mechanisms was further dev eloped. The complexity analysis of the topological structure of these mechanisms is extended here to all 390 mechanisms that incorporate 4 r eaction routes and up to 6 reaction intermediates; these mechanisms ar e presented with their kinetic graphs, codes, and complexity indexes. Topological patterns that increase or preserve complexity were analyze d in detail and generalized in a complexity flow chart of potential us e in the computerized elucidation of reaction mechanisms.