Abstract
MECHEM is a computer program for the interactive elucidation of
reaction mechanisms. A recent application to a model catalytic system
(ethane hydrogenolysis to produce methane over a transition metal
catalyst) turned up a simple, plausible, and seemingly novel
mechanism. However, that application required some programming on the
part of the user, and also required subdividing the reaction into two
stages in order to handle the reaction complexity. Recent advances in
MECHEM now enable straightforward handling of such complex reactions
without any programming nor division into stages. The capability is
illustrated on the previous ethane hydrogenolysis example.
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