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  Home > JCE Print > Journal of Chemical Education > Issues > 2007  > January  >
Research: Science and Education
Analyzing and Interpreting NMR Spin–Spin Coupling Constants Using Molecular Orbital Calculations
Jochen Autschbach and Boris Le Guennic
Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260-3000
Cover
January 2007
Vol. 84 No. 1
p. 156
Abstract
In this article, we show how molecular orbital calculations may be used to analyze and interpret the origin of NMR spin–spin coupling (J coupling) constants. An analysis of computational results gives an example how chemical-bond concepts may be used to gain an understanding of J coupling. The purpose of our article is threefold. First, it provides information that may be useful in courses where molecular orbitals and NMR parameters are discussed. Second, we suggest ways for using the material for exercises in a computational chemistry course, with varying degrees of sophistication. Third, the article may provide the background for related undergraduate research projects.
Supplement
Quantum theory of J coupling and some additional formulas and supporting infromation.
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Contents
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JCE2007p0156W.zip
JCE2007p0156W.doc (Microsoft Word)
More Information
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Citation
Le Guennic, Boris; Autschbach, Jochen. J. Chem. Educ. 2007, 84, 156.
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Keywords
Computational Chemistry; localized orbitals; MO Theory; NMR Spectrometry; Organic Chemistry; Physical Properties
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History
Created:
Last Updated:
12/5/2006
3/19/2007
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