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  Home > JCE Print > Journal of Chemical Education > Issues > 2001  > March  >
Information • Textbooks • Media • Resources
Molecular Modeling Exercises and Experiments
Which Nitrogen? Combining Computer Modeling with Laboratory Work in Organic Chemistry
Leslie A. Hull
Department of Chemistry, Union College, Schenectady, NY 12308
Cover
March 2001
Vol. 78 No. 3
p. 420
Abstract
An experiment is described which incorporates a discovery laboratory, NMR, and molecular modeling. The SN2 reaction performed is between 4-(dimethylamino)pyridine (DMAP) and methyl iodide. The presence of the two nitrogens in the nucleophile results in a puzzle; the students must determine which of the nitrogens reacts. The answer is determined by H and C NMR and by determining the electrostatic potential surface of the starting DMAP using molecular modeling.
Supplement
The experimental description given to students, student instructions for use of MacSpartan, instructor notes and spectra, CAS Registry Numbers, and laboratory preparation instructions are available. Figures 1 and 2 are available in color.
*  Contents JCE2001p0420W.doc (MS Word 97-98)
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More Information
*  Citation
 Hull, Leslie A. J. Chem. Educ. 2001 78 420.
*  Keywords
 Inquiry-Based / Discovery Method; Laboratory Computing / Interfacing; Molecular Modeling / Dynamics; NMR Spectrometry; Organic Chemistry
*  History
 Created:
Last Updated:		 February 6, 2001
August 31, 2005
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