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 Citations (Scopus)

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

Fingerprint

Quantum theory
Chemical shift
Biological Products
mechanic
Nuclear magnetic resonance
Students
Computational chemistry
student
learning objective
chemistry
learning

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

Cite this

Palazzo, T. A., Truong, T. T., Wong, S. M. T., Mack, E. T., Lodewyk, M. W., Harrison, J. G., ... 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

Reassigning the structures of natural products using NMR chemical shifts computed with quantum mechanics : A laboratory exercise. / Palazzo, Teresa A.; Truong, Tiana T.; Wong, Shirley M T; Mack, Emma T.; Lodewyk, Michael W.; Harrison, Jason G.; Gamage, R. Alan; Siegel, Justin; Kurth, Mark J.; Tantillo, Dean J.

In: Journal of Chemical Education, Vol. 92, No. 3, 10.03.2015, p. 561-566.

Research output: Contribution to journalArticle

Palazzo, TA, Truong, TT, Wong, SMT, Mack, ET, Lodewyk, MW, Harrison, JG, Gamage, RA, Siegel, J, Kurth, MJ & Tantillo, DJ 2015, 'Reassigning the structures of natural products using NMR chemical shifts computed with quantum mechanics: A laboratory exercise', Journal of Chemical Education, vol. 92, no. 3, pp. 561-566. https://doi.org/10.1021/ed4006584
Palazzo, Teresa A. ; Truong, Tiana T. ; Wong, Shirley M T ; Mack, Emma T. ; Lodewyk, Michael W. ; Harrison, Jason G. ; Gamage, R. Alan ; Siegel, Justin ; Kurth, Mark J. ; Tantillo, Dean J. / Reassigning the structures of natural products using NMR chemical shifts computed with quantum mechanics : A laboratory exercise. In: Journal of Chemical Education. 2015 ; Vol. 92, No. 3. pp. 561-566.
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