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Maple-Assisted Template for Automatic Calculation of Second Order AA′XX′ NMR Spectra summary and Maple document

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Abstract

The utilization of symbolic computation engines (SCE) allows smooth transfer of learning objects from advanced programs of study into the undergraduate curriculum. This paper presents the creation of a template for the interpretation and simulation of second order AA′XX′ 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 existing 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.

Figure 1. Using frequencies and corresponding relative intensities, the coupling constants and chemical shifts can be calculated. This figure shows the computed AA′XX′ NMR spectrum.

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Keywords

Audience: Upper-Division Undergraduate;

Domain: Laboratory Instruction; Physical Chemistry;

Pedagogy: Computer-Based Learning;

Topics: Chemometrics; Mathematics / Symbolic Mathematics; NMR Spectroscopy;

JCE Citation