Development of 19F-detected 1,1-ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds

Jeffrey Raab; Marius Pelmus; Alexei V. Buevich; Mikhail Reibarkh; Evgeny Tischenko; Michael Frey; R. Thomas Williamson; Ronald C. Crouch; Gary E. Martin

doi:10.1002/mrc.5134

Development of ¹⁹F-detected 1,1-ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds

Jeffrey Raab, Marius Pelmus, Alexei V. Buevich, Mikhail Reibarkh, Evgeny Tischenko, Michael Frey, R. Thomas Williamson, Ronald C. Crouch, Gary E. Martin

Department of Chemistry and Chemical Biology

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Polyfluorinated and perfluorinated compounds in the environment are a growing health concern. ¹⁹F-detected variants of commonly employed heteronuclear shift correlation experiments such as heteronuclear single quantum correlation (HSQC) and heteronuclear multiple bond correlation (HMBC) are available; ¹⁹F-detected experiments that employ carbon–carbon homonuclear coupling, in contrast, have never been reported. Herein, we report the measurement of the ¹J_CC and ⁿJ_CC coupling constants of a simple perfluorinated phthalonitrile and the first demonstration of a ¹⁹F-detected 1,1-ADEQUATE experiment.

Original language	English
Pages (from-to)	628-640
Number of pages	13
Journal	Magnetic Resonance in Chemistry
Volume	59
Issue number	6
DOIs	https://doi.org/10.1002/mrc.5134
State	Published - Jun 2021

Keywords

DFT calculations
F-detected 1,1-ADEQUATE
INADEQUATE
J
J
perfluoro
polyfluoro

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10.1002/mrc.5134

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title = "Development of 19F-detected 1,1-ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds",

abstract = "Polyfluorinated and perfluorinated compounds in the environment are a growing health concern. 19F-detected variants of commonly employed heteronuclear shift correlation experiments such as heteronuclear single quantum correlation (HSQC) and heteronuclear multiple bond correlation (HMBC) are available; 19F-detected experiments that employ carbon–carbon homonuclear coupling, in contrast, have never been reported. Herein, we report the measurement of the 1JCC and nJCC coupling constants of a simple perfluorinated phthalonitrile and the first demonstration of a 19F-detected 1,1-ADEQUATE experiment.",

keywords = "DFT calculations, F-detected 1,1-ADEQUATE, INADEQUATE, J, J, perfluoro, polyfluoro",

author = "Jeffrey Raab and Marius Pelmus and Buevich, \{Alexei V.\} and Mikhail Reibarkh and Evgeny Tischenko and Michael Frey and Williamson, \{R. Thomas\} and Crouch, \{Ronald C.\} and Martin, \{Gary E.\}",

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volume = "59",

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T1 - Development of 19F-detected 1,1-ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds

AU - Raab, Jeffrey

AU - Pelmus, Marius

AU - Buevich, Alexei V.

AU - Reibarkh, Mikhail

AU - Tischenko, Evgeny

AU - Frey, Michael

AU - Williamson, R. Thomas

AU - Crouch, Ronald C.

AU - Martin, Gary E.

PY - 2021/6

Y1 - 2021/6

N2 - Polyfluorinated and perfluorinated compounds in the environment are a growing health concern. 19F-detected variants of commonly employed heteronuclear shift correlation experiments such as heteronuclear single quantum correlation (HSQC) and heteronuclear multiple bond correlation (HMBC) are available; 19F-detected experiments that employ carbon–carbon homonuclear coupling, in contrast, have never been reported. Herein, we report the measurement of the 1JCC and nJCC coupling constants of a simple perfluorinated phthalonitrile and the first demonstration of a 19F-detected 1,1-ADEQUATE experiment.

AB - Polyfluorinated and perfluorinated compounds in the environment are a growing health concern. 19F-detected variants of commonly employed heteronuclear shift correlation experiments such as heteronuclear single quantum correlation (HSQC) and heteronuclear multiple bond correlation (HMBC) are available; 19F-detected experiments that employ carbon–carbon homonuclear coupling, in contrast, have never been reported. Herein, we report the measurement of the 1JCC and nJCC coupling constants of a simple perfluorinated phthalonitrile and the first demonstration of a 19F-detected 1,1-ADEQUATE experiment.

KW - DFT calculations

KW - F-detected 1,1-ADEQUATE

KW - INADEQUATE

KW - J

KW - perfluoro

KW - polyfluoro

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U2 - 10.1002/mrc.5134

DO - 10.1002/mrc.5134

M3 - Article

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SN - 0749-1581

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JO - Magnetic Resonance in Chemistry

JF - Magnetic Resonance in Chemistry

IS - 6

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Development of ¹⁹F-detected 1,1-ADEQUATE for the characterization of polyfluorinated and perfluorinated compounds

Abstract

Keywords

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