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

doi:10.1021/ed4006584

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 journal › Article › peer-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 language	English (US)
Pages (from-to)	561-566
Number of pages	6
Journal	Journal of Chemical Education
Volume	92
Issue number	3
DOIs	https://doi.org/10.1021/ed4006584
State	Published - 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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10.1021/ed4006584

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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 journal › Article › peer-review

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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AU - Lodewyk, Michael W.

AU - Harrison, Jason G.

AU - Gamage, R. Alan

AU - Siegel, Justin

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

Abstract

Keywords

ASJC Scopus subject areas

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