ISSN:
0192-8651
Keywords:
isotopic labeling
;
reaction mechanism
;
elucidation
;
MECHEM program
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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 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. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 741-753, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
