Systematic prediction of the products and intermediates of isotopic labeling in reaction pathway studies

✍ Scribed by Zeigarnik, Andrew V.; Vald�s-P�rez, Ra�l E.

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 211 KB
• Volume: 19
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199805)19:7<741::aid-jcc5>3.0.co;2-q

✦ Synopsis

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 Ž . Ž . and intermediates given: 1 a mechanistic hypothesis; and 2 a proposed labeling experiment. The methods have been implemented with MECHEM-a computer aid for elucidating reaction mechanisms. As an illustration, we predict the outcomes of ethylene and propylene hydrogenation and n-heptane dehydrocyclization, for a variety of mechanisms and labeling experiments.