Structural elucidation of unknowns: a spectroscopic investigation with an emphasis on 1D and 2D nuclear magnetic resonance spectroscopy

Caprio, V, McLachlan, AS, Sutcliffe, OB, Williamson, DC and Mewis, RE (2018) Structural elucidation of unknowns: a spectroscopic investigation with an emphasis on 1D and 2D nuclear magnetic resonance spectroscopy. Chemistry: Bulgarian Journal of Science Education, 27 (2). pp. 223-234. ISSN 0861-9255

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Abstract

Nuclear Magnetic Resonance (NMR) spectroscopy is a widely used technique for structural elucidation. It is often used in conjunction with other complimentary analytical techniques such as infra-red (IR) and mass spectrometry (MS) to completely assign the chemical structure of molecules. For undergraduate students, gaining familiarity with NMR is often difficult as they rarely have the opportunity to collect this data for themselves; often they are just provided with spectra to interpret. We have developed an experiment that tasks students with obtaining 1D and 2D 1H NMR data of two unknowns, and then using 13C NMR, CHN elemental microanalysis, MS and IR data, to elucidate fully their two structures. The experiment provides students with an experiential learning opportunity for 1H NMR whilst also developing and strengthening their structural elucidation skills.