Maple-Assisted Template for Automatic Calculation of Second Order AA'BB' NMR Spectra©
Mihai Scarlete
Department of Chemistry
Bishops University
Sherbrooke, Qu J1M0C8

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.
Editor's Commentary
Audiences: Upper-Division Undergraduate
Pedagogies: Computer-Based Learning
Domains: Laboratory Instruction, Physical Chemistry
Topics: Mathematics / Symbolic Mathematics, NMR Spectroscopy
File NameDescriptionSoftware TypeSoftware Version
AA'BB'_Solve.mw JCE Maple Computational Document. Requires Maple 10. Maple 10
AA'BB'_Solve.pdf Read-Only Document
JCE JCE Subscribers only: name and password or institutional IP number access required.
Heverly-Coulson, G.; Vail, B.; Dostie, S.; Findleton, A.; Scarlete, M. J. Chem. Educ. 2008, 85, 1707
Comments to: Mihai Scarlete mscarlet@ubishops.ca
©Copyright 2007 Journal of Chemical Education