About this ebook
When presented with a compound, whether it be a completely unknown substance, an expected product from a reaction, or an unexpected by-product, spectral data is used to elucidate the exact structure unambiguously. In this process, not only is confidence given to a structural claim, but in doing so, other proposed structures can be refuted.
The general principles of structural elucidation are similar across various fields within chemistry, so the details presented herein are broadly applicable. This primer focuses on elucidating organic compounds, and three main spectrometric techniques will be explored: infrared spectroscopy (IR), mass spectrometry (MS), and nuclear magnetic resonance spectroscopy (NMR). Some non-spectrometric aspects of structure elucidation will be described initially, including molecular formula, degree of unsaturation, and isomers, as they are used throughout any further analyses. Some specific spectrometric techniques, along with the relevant equations used in IR and NMR, help the reader to see the importance of how light is used to cause a specific transition in a molecule. Then each of the three techniques will be described in detail including how and why it works, what spectra look like, and the relevant factors that determine how data is analyzed.
Within these chapters, one example compound will be analyzed so the reader can get a complete picture of structure elucidation. Lastly, the closing chapter will present relevant examples of the power of the techniques learned in this primer as applied to specific aspects of structure elucidation.
The primer includes links to many free online web-based resources for readers to access in their practice of structure elucidation. It is through the continual practice of “putting it all together” that the skill set for figuring out structures is increased.
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About the author
Julie A. Pigza is a tenured associate professor of chemistry at the University of Southern Mississippi. Her research program is centered on organocatalysis to create small, chiral molecule building blocks and the analysis of transition states using computational chemistry. Prior to her current academic appointment, she was an assistant professor of chemistry at Queensborough Community College within the City University of New York. She obtained her Ph.D. from Indiana University-Bloomington with Professor Jeffrey N. Johnston and conducted postdoctoral research at the University of California San Diego with Professor Tadeusz F. Molinski.
Matthew G. Donahue is a tenured associate professor of chemistry at the University of Southern Mississippi. His research program focuses on the construction of nitrogen heterocycles using the principles of natural bond polarity and conformational analysis. Prior to his academic appointment he was employed in the pharmaceutical industry working in isotope synthesis. He earned his Ph.D. from The Ohio State University under Professor David J. Hart and conducted postdoctoral research under Professor Jeffrey N. Johnston at Vanderbilt.
