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Interactive elucidation (without programming) of reaction mechanisms in heterogeneous catalysis

✍ Scribed by Raúl E. Valdés-Perez; Andrew V. Zeigarnik

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
628 KB
Volume
119
Category
Article
ISSN
1381-1169

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✦ Synopsis

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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