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Heuristics for systematic elucidation of reaction pathways

MECHEM is a computer aid for the elucidation of reaction pathways or mechanisms that has reached a promising level of competence at its task finding the simplest reaction pathways consistent with given experimental evidence and background chemical theory. The program has been applied to complex multistep reactions of hydrocarbon catalysis, with interesting results. However, the program could not reach its current level without several new heuristics. This article describes the heuristics, of which the most important is a divide-and-conquer strategy. Although our focus is on systematic methods, it is noteworthy that standard references on reaction mechanism elucidation do not mention these heuristics.