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  Home > JCE Print > Journal of Chemical Education > Issues > 2001  > January  >
Information • Textbooks • Media • Resources
Teaching with Technology
Teaching 1H NMR Spectrometry Using Computer Modeling
Yoichi Habata and Sadatoshi Akabori
Department of Chemistry, Faculty of Science, Toho University, Funabashi, Chiba 274-8510, Japan
Cover
January 2001
Vol. 78 No. 1
p. 121
Abstract
Use of computer modeling for teaching 1H NMR spectroscopy is described. The direction of the induced magnetic field is clarified by displaying the electrostatic potential on the molecule, when the magnetic anisotropy effect is taught. It is possible to show a clear reason why the induced magnetic field occurs in the H-C-C-H direction in acetylene. By viewing an electrostatic potential map, which displays electrostatic potential on the electron density, it is possible for students to visually understand the shielding effect by the electronegativity. This map gives understanding of the difference in chemical shift between CHX3, CH2X2, and CH3X, depending on the number of halogen atoms. Although long-range coupling between the protons arranged in a W shape in the bicyclic systems has been introduced in many textbooks of 1H NMR spectroscopy, there is no clear description of why they happen. A display of the highest occupied molecular orbital aids understanding of why long-range coupling happens in bicyclic systems.
Supplement
Color figures are used in the full-text PDF of this article in place of some of the grayscale figures used in the printed article.
More Information
*  Citation
 Habata, Yoichi; Akabori, Sadatoshi. J. Chem. Educ. 2001 78 121.
*  Keywords
 Computer Assisted Instruction; Molecular Properties / Structure; NMR Spectrometry; Teaching / Learning Aids
*  History
 Created:
Last Updated:		 November 30, 2000
August 31, 2005
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