Reassigning the structures of natural products using NMR chemical shifts computed with quantum mechanics: A laboratory exercise

Teresa A. Palazzo, Tiana T. Truong, Shirley M T Wong, Emma T. Mack, Michael W. Lodewyk, Jason G. Harrison, R. Alan Gamage, Justin Siegel, Mark J. Kurth, Dean J. Tantillo

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning objectives.

Original languageEnglish (US)
Pages (from-to)561-566
Number of pages6
JournalJournal of Chemical Education
Volume92
Issue number3
DOIs
StatePublished - Mar 10 2015

Keywords

  • Computational Chemistry
  • Computer-Based Learning
  • Laboratory Computing/Interfacing
  • Laboratory Instruction
  • NMR Spectroscopy
  • Organic Chemistry
  • Upper-Division Undergraduate

ASJC Scopus subject areas

  • Chemistry(all)
  • Education

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    Palazzo, T. A., Truong, T. T., Wong, S. M. T., Mack, E. T., Lodewyk, M. W., Harrison, J. G., Gamage, R. A., Siegel, J., Kurth, M. J., & Tantillo, D. J. (2015). Reassigning the structures of natural products using NMR chemical shifts computed with quantum mechanics: A laboratory exercise. Journal of Chemical Education, 92(3), 561-566. https://doi.org/10.1021/ed4006584