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A Computer Program to Calculate the Percent Total Deuteration in an Exchange Reaction

  • Computers In Chemistry
  • Published:
The Chemical Educator

Abstract

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 α 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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Authors and Affiliations

  1. University of California, Davis, CA, 95616

    SCOTT A. RILEY

  2. Westmont College, Santa Barbara, CA, 93108

    LEONARD S. FIFIELD

  3. Point Loma College, San Diego, CA, 92106

    K. A. MARTIN

  4. Westmont College, Santa Barbara, CA, 93108

    A. M. NISHIMURA

Authors
  1. SCOTT A. RILEY
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  2. LEONARD S. FIFIELD
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  3. K. A. MARTIN
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  4. A. M. NISHIMURA
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Corresponding author

Correspondence to A. M. NISHIMURA.

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RILEY, S.A., FIFIELD, L.S., MARTIN, K.A. et al. A Computer Program to Calculate the Percent Total Deuteration in an Exchange Reaction. Chem. Educator 2, 1–7 (1997). https://doi.org/10.1007/s00897970144a

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  • DOI: https://doi.org/10.1007/s00897970144a

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