Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise

• Autores: Teresa A. Palazzo, Tiana T. Truong, Shirley M.T. Wong, Emma T. Mack, Michael W. Lodewyk, Jason G. Harrison, R. Alan Gamage, Justin B. Siegel, Mark J. Kurth, Dean J. Tantillo
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 92, Nº 3, 2015, págs. 561-566
• Idioma: inglés
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• Resumen

  • 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.