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Quantifying the Association of Caffeine Using NMR Spectroscopy in the Chemistry Laboratory

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Title: Quantifying the Association of Caffeine Using NMR Spectroscopy in the Chemistry Laboratory
Language: English
Authors: Renuka Baral, Jackson V. Gunn, C. Scott Hartley (ORCID 0000-0002-5997-6169)
Source: Journal of Chemical Education. 2025 102(10):4611-4615.
Availability: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Peer Reviewed: Y
Page Count: 5
Publication Date: 2025
Document Type: Journal Articles
Reports - Descriptive
Descriptors: Spectroscopy, Chemistry, Laboratory Experiments, Science Experiments, Hands on Science, Molecular Structure, Science Instruction
DOI: 10.1021/acs.jchemed.5c00613
ISSN: 0021-9584
1938-1328
Abstract: The self-association of caffeine in solution, driven by the hydrophobic effect, is a simple example of molecular aggregation. It obeys an isodesmic association model in which each successive binding occurs with the same equilibrium constant. Here, we describe an activity for chemistry students that explores this phenomenon using nuclear magnetic resonance (NMR) spectroscopy. By analyzing concentration-dependent chemical shift changes in the [superscript 1]H NMR spectra of caffeine dissolved in D[subscript 2]O, students are introduced to uses of NMR spectroscopy beyond structure elucidation. They gain hands-on experience in quantifying supramolecular equilibria and consider their results in the context of molecular-level interactions.
Abstractor: As Provided
Entry Date: 2025
Accession Number: EJ1486934
Database: ERIC
FullText Text:
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PubType: Academic Journal
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  Data: Quantifying the Association of Caffeine Using NMR Spectroscopy in the Chemistry Laboratory
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  Data: <searchLink fieldCode="AR" term="%22Renuka+Baral%22">Renuka Baral</searchLink><br /><searchLink fieldCode="AR" term="%22Jackson+V%2E+Gunn%22">Jackson V. Gunn</searchLink><br /><searchLink fieldCode="AR" term="%22C%2E+Scott+Hartley%22">C. Scott Hartley</searchLink> (ORCID <externalLink term="https://orcid.org/0000-0002-5997-6169">0000-0002-5997-6169</externalLink>)
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  Data: <searchLink fieldCode="SO" term="%22Journal+of+Chemical+Education%22"><i>Journal of Chemical Education</i></searchLink>. 2025 102(10):4611-4615.
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  Data: Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
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  Data: 5
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  Data: 2025
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  Data: Journal Articles<br />Reports - Descriptive
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  Data: 10.1021/acs.jchemed.5c00613
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  Data: 0021-9584<br />1938-1328
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  Data: The self-association of caffeine in solution, driven by the hydrophobic effect, is a simple example of molecular aggregation. It obeys an isodesmic association model in which each successive binding occurs with the same equilibrium constant. Here, we describe an activity for chemistry students that explores this phenomenon using nuclear magnetic resonance (NMR) spectroscopy. By analyzing concentration-dependent chemical shift changes in the [superscript 1]H NMR spectra of caffeine dissolved in D[subscript 2]O, students are introduced to uses of NMR spectroscopy beyond structure elucidation. They gain hands-on experience in quantifying supramolecular equilibria and consider their results in the context of molecular-level interactions.
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  Data: 2025
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  Data: EJ1486934
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      – TitleFull: Quantifying the Association of Caffeine Using NMR Spectroscopy in the Chemistry Laboratory
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