April 23, 2006, ACD/Labs ENC 2006 Academia Seminar, Pacific Grove, CA, USA

Helping Students Learn the Fundamentals of 2D NMR Spectra Interpretation

Eugene Mazzola

Abstract

Despite modern NMR methods, such as 2D NMR experiments, having been in existence for over 20 years, current NMR text books have been very slow to incorporate such experiments into the structural determination part of general NMR courses. This is due, in part, to the fact that in order to do this, faculty members would have to not only obtain what they hoped to be suitable organic compounds, i.e., those with minimum spectral overlap, but actually run the requisite experiments. The relatively new spectral simulation software of ACD/Labs permits the simulation of not only basic H-1 and C-13 NMR spectra but also that of DEPT, COSY, HSQC, TOCSY, and HMBC spectra. Once suitable compounds have been identified, from sources such as the Aldrich Catalog, a full battery of 1D and 2D NMR spectra can rapidly be created for both the teaching of spectral assignment techniques and the structural identification of unknowns. Examples are shown of representative spectra.

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Relevant Product: ACD/2D NMR Predictor