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A computer program simulates hydrogen-deuterium exchange, revealing deuteration levels in molecules, indicating effective modeling techniques.
The acid-catalyzed hydrogen–deuterium exchange reaction in aliphatic ketones was modeled as a purely random process. Using a computer program, a statistically random hydrogen–deuterium exchange was simulated for a particular molecule, 2-indanone. For this molecule, there are two a carbons, each providing two potential sites for exchange. The program determined the relative amounts for each of the partially deuterated species, including the total percent deuteration. A comparison with mass spectral data showed good agreement with this model.
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Riley et al. (1997) studied this question.
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