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| Maple-Assisted Template for Automatic Calculation of Second Order AA'BB' NMR Spectra© |
Mihai Scarlete
Department of Chemistry
Bishops University
Lennoxville
Sherbrooke, Qu J1M0C8
Canada
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| Abstract |
The utilization of symbolic computation engines (SCE) allows smooth transfer of learning objects from advanced programs of studies into the undergraduate curriculum. This paper presents the creation of a template for the interpretation and simulation of second order AA'BB' NMR-spectra, starting from the core information offered in a regular, undergraduate physical chemistry course. Data input is separated from the calculation procedure, allowing direct import into the SCE-file via regular unified signal transducers. Full access to the programming language of the SCE-procedure allows straightforward utilization of the template in analysis or simulation modes. Further modifications can be easily appended to the existent core-procedure, such as the replacement of the exact values of the coupling constants in the system by defined, limited ranges, in order to observe the perturbation-effects on the spectrum.
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| Commentary |
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Keywords |
| Audiences: |
Upper-Division Undergraduate |
| Pedagogies: |
Computer-Based Learning |
| Domains: |
Laboratory Instruction, Physical Chemistry |
| Topics: |
Mathematics / Symbolic Mathematics, NMR Spectroscopy |
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Documents |
| File Name | Description | Software Type | Software Version |
AA'BB'_Solve.mw  |
Maple Computational Document. Requires Maple 10. |
Maple |
10 |
| AA'BB'_Solve.pdf |
Read-Only Document |
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| JCE Subscribers only: name and password or institutional IP number access required. |
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| Citations |
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Comments to: Mihai Scarlete mscarlet@ubishops.ca
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©Copyright 2007 Journal of Chemical Education
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