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 journalArticlepeer-review

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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