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Proton NMR Spectrum Simulator
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Kersey A. Black
Claremont McKenna, Pitzer and Scripps Colleges, Claremont, CA 91711 |
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Note: |
This program is included in the Advanced Chemistry Collection (SP-28).
To Order Advanced Chemistry Collection |
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"Proton NMR Spectrum Simulator" is designed to help students learn how to correlate proton NMR spectral data with molecular structure. The software can be used effectively by students as an exploratory tool or as part of homework assignments and by instructors as part of a lecture or discussion about spectra interpretation. "Proton NMR Spectrum Simulator" allows one to design and create organic structures on the screen of a Macintosh microcomputer using only the mouse to select from a palette of molecular pieces. Structures can be easily constructed that fall into any of the common functional group classifications, including alkanes, alkenes, aromatics, halides, alcohols, ethers, ketones, aldehydes, carboxylic acids, esters, amines, and amides. Once a structure has been completed, a menu selection will direct the program to generate a simulated proton NMR spectrum for the compound of interest. The simulation is accomplished using empirically derived rules for the calculation of chemical shifts and coupling constants and can be done for any of several common instrument field strengths. The resulting spectrum reflects firs- and some second-order effects and can be integrated. It can also be expanded horizontally or vertically and scrolled within the window. Correlations between protons in the structure and signals in the spectrum can be revealed simply by using the mouse to click on either the proton or the signal of interest. This also reveals a "splitting tree" for the proton selected, showing the results of spin-spin coupling to neighboring nuclei. Spectra for related compounds can be easily compared, since up to four windows can be open at once, each with its own structure/spectrum combination.
As an exploratory tool the software provides an interactive environment in which students can exercise and develop their skills of interpreting spectral data. They can study an almost endless series of spectra for compounds of their choosing, ranging from the simple to the complex. The software can also be used as part of homework exercises, since any structure created on the screen can be saved as a file in any of three formats, which differ in how the file reopens. For example, a structure may be saved such that a student will have access to this molecular formula of the compound but not the molecular structure. Thus, problem sets of "unknowns" can be created and assigned. Students can get immediate feedback on their solutions to assigned "unknowns" by building the suspected structure in a separate window and comparing the resultant spectrum with that of the "unknown". Finally, the software can be used in a lecture of discussion group setting, allowing the instructor to present spectra for a series of related compounds easily or follow the interest of students by discussing the spectra of compounds suggested in class.
Hardware and Software Requirements "Proton NMR Spectrum Simulator" requires a Macintosh 512Ke, Plus, SE or II. The latest version of the Macintosh system software is recommended, although system version 5.x or higher is sufficient. For those who wish to use the software for class presentations, a large monitor or projection panel for the Macintosh will be needed. Several such monitors and panels are available (1). Literature Cited |
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Last Updated: July 19, 2001 Created: December 3, 1996 |
Created by: J. L. Holmes Comments to: jceonline@chem.wisc.edu |
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| © 1997 Division of Chemical Education, Inc., American Chemical Society. All rights reserved. | |