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Teaching 1H NMR Spectrometry Using Computer Modeling

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Yoichi Habata and Sadatoshi Akabori

Department of Chemistry, Faculty of Science, Toho University, Funabashi, Chiba 274-8510, Japan

J. Chem. Educ., 2001, 78 (1), p 121

DOI: 10.1021/ed078p121

Publication Date (Web): January 1, 2001

Section:

History, Education, and Documentation

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.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Organic Chemistry

Keywords (Feature):

Teaching with Technology

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Molecular Properties / Structure

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

A Laboratory Assignment in 1H NMR Spectroscopy: A Comparative Analysis of Calculated and Experimental 1H NMR Chemical Shifts
Susan D. Van Arnum
Journal of Chemical Education2006 83 (3), 429
- A Laboratory Assignment in 1H NMR Spectroscopy: A Comparative Analysis of Calculated and Experimental 1H NMR Chemical Shifts
  Susan D. Van Arnum
  Journal of Chemical Education2006 83 (3), 429
  A computer program is used to determine the proton NMR chemical shifts of endo- and exo-norbornenyl ketones and these values are compared to the experimental values. As part of an undergraduate spectroscopy course, the differences in chemical shifts ...
  Abstract | Hi-Res PDF | PDF w/ Links
Introducing the gNMR Program in an Introductory NMR Spectrometry Course To Parallel Its Use by Spectroscopists
Jackie M. Rummey and Mary C. Boyce
Journal of Chemical Education2004 81 (5), 762
- Introducing the gNMR Program in an Introductory NMR Spectrometry Course To Parallel Its Use by Spectroscopists
  Jackie M. Rummey and Mary C. Boyce
  Journal of Chemical Education2004 81 (5), 762
  Traditional methods of teaching structural elucidation for NMR spectrometry have mimicked spectroscopists' use of peak shift tables and coupling constants. The approach described in this article includes NMR spectral simulation and so parallels ...
  Abstract | Hi-Res PDF | PDF w/ Links