Abstract

Isotopic labeling experiments can be highly informative in reaction pathway studies, but inferring the implications of a mechanistic hypothesis can be difficult, especially in the case of complex reactions. We report systematic methods for predicting the distribution of labeled products and intermediates given (1) a mechanistic hypothesis, and (2) a proposed labeling experiment. The methods have been implemented within MECHEM - a computer aid for elucidating reaction mechanisms. As illustration, we predict the outcomes of ethylene and propylene hydrogenation and n-heptane dehydrocyclization, for a variety of mechanisms and labeling experiments.

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