Abstract
Recently discovered methods have enabled the computerized prediction
of the possible labeled products of a reaction mechanism, given a
proposed labeling experiment. Here, we report an adaption of these
methods for the purpose of generating reaction mechanisms that can
explain the observed presence or absence of labeled products. This new
capability has been integrated into MECHEM, an interactive program for
elucidating reaction mechanisms. We demonstrate the capability by
generating a full set of the simpler mechanisms that can account for
labeling results in the decomposition of formic acid over metal and
metal oxide catalysts.
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