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

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 2 Issue 5 (1997), S1430-4171(97)05144-2

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

Scott A. Riley^,1 Leonard S. Fifield,² K. A. Martin,³ and A. M. Nishimura^²*

¹University of California, Davis, CA 95616;
²Westmont College, Santa Barbara, CA 93108;
³Point Loma College, San Diego, CA 92106;

Published online: 26 November 1997

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 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.

Key Words: Computers in Chemistry; computer simulation; deuterium exchange; 2-indanone; laboratory experiment; physical chemistry

(*) Corresponding author. (E-mail: nishimu@westmont.edu)

Article in PDF format (30 KB)

Supporting Materials:

25an1897.pdf Listing of the Visual Basic program (14 KB) 10.1007/s00897970144b