Benchtop <sup>19</sup>F NMR spectroscopy as a practical tool for testing of remedial technologies for the degradation of perfluorooctanoic acid, a persistent organic pollutant

Heerah, Kavi; Konzuk, Julie; Longstaffe, James G.

doi:10.1002/mrc.5005

Cited by 19 publications

(15 citation statements)

References 31 publications

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“…Moreover, 1 H and 19 F show very close resonance frequencies at medium-field, which makes it possible to detect both nuclei with the same coil without resorting to an additional probe [18]. Reaction monitoring applications on fluorinated compounds have been largely reported with benchtop NMR [26,27]. Depending on the hardware, a second probe can detect a supplementary nucleus such as 13 C or 31 P [28][29][30].…”

Section: Probes and Accessoriesmentioning

confidence: 99%

“…When peaks are not sufficiently resolved, pulse sequences can be adapted (see section 4), if possible the nucleus can be changed (e.g. 19 F is a very convenient nucleus for NMR because of its sensitivity and its wide chemical shift range [26]) or processing solutions can be envisaged (see section 6). Finally, in accordance to the quantitative NMR conditions, analyte absolute concentrations can be measured through a single internal reference [113,114], making it relatively straightforward to determine reaction yields.…”

Section: Applications To Reaction and Process Monitoringmentioning

confidence: 99%

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Recent advances in benchtop NMR spectroscopy and its applications

Castaing‐Cordier

Bouillaud

Farjon

et al. 2021

Annual Reports on NMR Spectroscopy

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Benchtop NMR spectroscopy has known a major growth over the last decade, thanks to the design of permanent, compact magnets in the 1-2 T range, that provide remarkable performance in terms of resolution and sensitivity. Although resulting spectra are more limited than their high-field counterparts, the achievable structural and quantitative information can be maximized by a clever use of pulse sequences -in particular those involving gradient pulses-and by advanced data processing algorithms. In this chapter, we describe the main characteristics of benchtop NMR spectroscopy in 2020, both in terms of hardware and typical performance. We highlight the most recent methodological improvements in the field, in terms of pulse sequences, hyperpolarization and data processing, which have significantly improved the resolution and sensitivity of benchtop NMR spectrometers. Finally, we discuss major applications of benchtop NMR spectroscopy, for reaction and process monitoring, but also for quality control and profiling. The number of papers in this field in the last few years undoubtedly highlights the major role that benchtop NMR has to play for applications in areas such as food and pharmaceutical industry, flow chemistry, and profiling of complex samples.

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Section: Probes and Accessoriesmentioning

confidence: 99%

Section: Applications To Reaction and Process Monitoringmentioning

confidence: 99%

Recent advances in benchtop NMR spectroscopy and its applications

Castaing‐Cordier

Bouillaud

Farjon

et al. 2021

Annual Reports on NMR Spectroscopy

View full text Add to dashboard Cite

show abstract

“…19 F is a very useful nuclide for benchtop NMR spectroscopy, as its relatively high sensitivity and a resonant frequency similar to that of to 1 H allow signals to be measured in the same coil. Low-field 19 F NMR spectroscopy has been used for pharmaceutical and drug identification [43,44], reaction monitoring [121], and organic compound analysis [122,123]. 19 F NMR spectroscopy can also be used as an auxiliary method for 1 H NMR spectral analysis, especially in cases of severe signal overlap [10].…”

Section: Heteroatom Nmr Spectroscopymentioning

confidence: 99%

Recent Applications of Benchtop Nuclear Magnetic Resonance Spectroscopy

Myoung

Ahn

2021

Magnetochemistry

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Benchtop nuclear magnetic resonance (NMR) spectroscopy uses small permanent magnets to generate magnetic fields and therefore offers the advantages of operational simplicity and reasonable cost, presenting a viable alternative to high-field NMR spectroscopy. In particular, the use of benchtop NMR spectroscopy for rapid in-field analysis, e.g., for quality control or forensic science purposes, has attracted considerable attention. As benchtop NMR spectrometers are sufficiently compact to be operated in a fume hood, they can be efficiently used for real-time reaction and process monitoring. This review introduces the recent applications of benchtop NMR spectroscopy in diverse fields, including food science, pharmaceuticals, process and reaction monitoring, metabolomics, and polymer materials.

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“…The most prominent method currently for detecting and analyzing PFAS is liquid chromatography coupled with mass spectrometry (LC/MS) 10–13 . However, this method relies on the data obtained on chemical standards of compounds, which are limited for the structurally diverse PFAS family.…”

Section: Introductionmentioning

confidence: 99%

Computational protocol for predicting ¹⁹F NMR chemical shifts for PFAS and connection to PFAS structure

2022

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Per‐ and polyfluoroalkyl substances (PFAS) are robust “forever” chemicals that have become global environmental contaminants due to their inability to degrade using traditional techniques. In addition to the persistent nature of PFAS, the structural and functional diversity in PFAS creates a unique challenge in identification and remediation. Their identification is further complicated by the absence of standards for many PFAS. This work is aimed at developing a protocol for computing and establishing accurate 19F NMR chemical shifts for PFAS using density functional theory (DFT), which can aid in the identification of PFAS. The impact of solvation and basis sets was evaluated by comparing the computed data with the experimental measurements. Results showed the addition of dispersion corrections in the methodology improve the accuracy of calculated NMR parameters within 4 ppm of the experimental values. Adding a second diffuse function and additional polarization did not improve the accuracy, likely because of the electronegativity of fluorine which does not allow the electron density of fluorine atoms to be polarized. The inclusion of various implicit solvation (DMSO, chloroform, and water) yielded negligible differences in accuracy, and were overall less accurate than the gas phase calculations. The most accurate methodology was then applied to more environmentally relevant PFAS, and the impact of helical nature on the NMR signatures was evaluated. The implication of this work is to be able to improve the identification of structurally diverse PFAS using the 19F NMR.

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Benchtop ¹⁹F NMR spectroscopy as a practical tool for testing of remedial technologies for the degradation of perfluorooctanoic acid, a persistent organic pollutant

Cited by 19 publications

References 31 publications

Recent advances in benchtop NMR spectroscopy and its applications

Recent advances in benchtop NMR spectroscopy and its applications

Recent Applications of Benchtop Nuclear Magnetic Resonance Spectroscopy

Computational protocol for predicting ¹⁹F NMR chemical shifts for PFAS and connection to PFAS structure

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Benchtop 19F NMR spectroscopy as a practical tool for testing of remedial technologies for the degradation of perfluorooctanoic acid, a persistent organic pollutant

Cited by 19 publications

References 31 publications

Recent advances in benchtop NMR spectroscopy and its applications

Recent advances in benchtop NMR spectroscopy and its applications

Recent Applications of Benchtop Nuclear Magnetic Resonance Spectroscopy

Computational protocol for predicting 19F NMR chemical shifts for PFAS and connection to PFAS structure

Contact Info

Product

Resources

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Benchtop ¹⁹F NMR spectroscopy as a practical tool for testing of remedial technologies for the degradation of perfluorooctanoic acid, a persistent organic pollutant

Computational protocol for predicting ¹⁹F NMR chemical shifts for PFAS and connection to PFAS structure