Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime
Abstract
Chemical analysis via nuclear magnetic resonance (NMR) spectroscopy using permanent magnets, rather than superconducting magnets, is a rapidly developing field. Performing the NMR measurement in the strong heteronuclear J-coupling regime has shown considerable promise for the chemical analysis of small molecules. Typically, the condition for the strong heteronuclear J-coupling regime is satisfied at µT magnetic field strengths and enables high resolution J-coupled spectra (JCS) to be acquired. However, the JCS response to systematic chemical structural changes has largely not been investigated. In this report, we investigate the JCS of C6H6-xFx (x = 0, 1, 2, …, 6) fluorobenzene compounds via simultaneous excitation and detection of 19F and 1H at 51.5 µT. The results demonstrate that JCS are quantitative, and the common NMR observables, including Larmor frequency, heteronuclear and homonuclear J-couplings, relative signs of the J-coupling, chemical shift, and relaxation, are all measurable and are differentiable between molecules at low magnetic fields. The results, corroborated by ab initio calculations, provide new insights into the impact of chemical structure and their corresponding spin systems on JCS. In several instances, the JCS provided more chemical information than traditional high field NMR, demonstrating that JCS can be used for robust chemical analysis.
- Authors:
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1631393
- Alternate Identifier(s):
- OSTI ID: 1739934
- Report Number(s):
- LA-UR-19-30126
Journal ID: ISSN 2076-3417; ASPCC7; PII: app10113836
- Grant/Contract Number:
- 20190641PRD3; 20170048DR; 89233218CNA000001
- Resource Type:
- Published Article
- Journal Name:
- Applied Sciences
- Additional Journal Information:
- Journal Name: Applied Sciences Journal Volume: 10 Journal Issue: 11; Journal ID: ISSN 2076-3417
- Publisher:
- MDPI
- Country of Publication:
- Switzerland
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; low field NMR; J-coupled spectroscopy; strong-heteronuclear J-coupling regime; fluorobenzene; Pople notation; strong coupling
Citation Formats
Kaseman, Derrick C., Janicke, Michael T., Frankle, Rachel K., Nelson, Tammie, Angles-Tamayo, Gary, Batrice, Rami J., Magnelind, Per E., Espy, Michelle A., and Williams, Robert F. Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime. Switzerland: N. p., 2020.
Web. doi:10.3390/app10113836.
Kaseman, Derrick C., Janicke, Michael T., Frankle, Rachel K., Nelson, Tammie, Angles-Tamayo, Gary, Batrice, Rami J., Magnelind, Per E., Espy, Michelle A., & Williams, Robert F. Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime. Switzerland. https://doi.org/10.3390/app10113836
Kaseman, Derrick C., Janicke, Michael T., Frankle, Rachel K., Nelson, Tammie, Angles-Tamayo, Gary, Batrice, Rami J., Magnelind, Per E., Espy, Michelle A., and Williams, Robert F. Sun .
"Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime". Switzerland. https://doi.org/10.3390/app10113836.
@article{osti_1631393,
title = {Chemical Analysis of Fluorobenzenes via Multinuclear Detection in the Strong Heteronuclear J-Coupling Regime},
author = {Kaseman, Derrick C. and Janicke, Michael T. and Frankle, Rachel K. and Nelson, Tammie and Angles-Tamayo, Gary and Batrice, Rami J. and Magnelind, Per E. and Espy, Michelle A. and Williams, Robert F.},
abstractNote = {Chemical analysis via nuclear magnetic resonance (NMR) spectroscopy using permanent magnets, rather than superconducting magnets, is a rapidly developing field. Performing the NMR measurement in the strong heteronuclear J-coupling regime has shown considerable promise for the chemical analysis of small molecules. Typically, the condition for the strong heteronuclear J-coupling regime is satisfied at µT magnetic field strengths and enables high resolution J-coupled spectra (JCS) to be acquired. However, the JCS response to systematic chemical structural changes has largely not been investigated. In this report, we investigate the JCS of C6H6-xFx (x = 0, 1, 2, …, 6) fluorobenzene compounds via simultaneous excitation and detection of 19F and 1H at 51.5 µT. The results demonstrate that JCS are quantitative, and the common NMR observables, including Larmor frequency, heteronuclear and homonuclear J-couplings, relative signs of the J-coupling, chemical shift, and relaxation, are all measurable and are differentiable between molecules at low magnetic fields. The results, corroborated by ab initio calculations, provide new insights into the impact of chemical structure and their corresponding spin systems on JCS. In several instances, the JCS provided more chemical information than traditional high field NMR, demonstrating that JCS can be used for robust chemical analysis.},
doi = {10.3390/app10113836},
journal = {Applied Sciences},
number = 11,
volume = 10,
place = {Switzerland},
year = {Sun May 31 00:00:00 EDT 2020},
month = {Sun May 31 00:00:00 EDT 2020}
}
https://doi.org/10.3390/app10113836
Web of Science
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