J-modulated 19 F- and 1 H-detected dual-optimized inverted 1 JCC 1,n-ADEQUATE: A universal ADEQUATE experiment

Ronald C Crouch; Marius Pelmuş; Jeffrey G Raab; Evgeny Tischenko; Michael Frey; Yunyi Wang; Mikhail Reibarkh; R Thomas Williamson; Gary E Martin

doi:10.1002/mrc.5324

J-modulated ¹⁹ F- and ¹ H-detected dual-optimized inverted ¹ J_CC 1,n-ADEQUATE: A universal ADEQUATE experiment

Magn Reson Chem. 2023 Mar;61(3):169-179. doi: 10.1002/mrc.5324. Epub 2022 Nov 23.

Authors

Ronald C Crouch¹, Marius Pelmuş², Jeffrey G Raab^{3

4}, Evgeny Tischenko¹, Michael Frey¹, Yunyi Wang⁵, Mikhail Reibarkh⁵, R Thomas Williamson³, Gary E Martin²

Affiliations

¹ Analytical Instruments, JEOL USA Inc., Peabody, Massachusetts, USA.
² Department of Chemistry, Seton Hall University, South Orange, New Jersey, USA.
³ Department of Chemistry and Biochemistry, University of North Carolina Wilmington, Wilmington, North Carolina, USA.
⁴ Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, New Jersey, USA.
⁵ Analytical Research and Development, Merck and Co., Inc., Rahway, New Jersey, USA.

PMID: 36349476
DOI: 10.1002/mrc.5324

Abstract

The recently reported ¹⁹ F-detected dual-optimized inverted ¹ J_CC 1,n-ADEQUATE experiment and the previously reported ¹ H-detected version have been modified to incorporate J-modulation, making it feasible to acquire all 1,1- and 1,n-ADEQUATE correlations as well as ¹ J_CC and ⁿ J_CC homonuclear scalar couplings in a single experiment. The experiments are demonstrated using N,N-dimethylamino-2,5,6-trifluoro-3,4-phthalonitrile and N,N-dimethylamino-3,4-phthalonitrile.

Keywords: 1,1-ADEQUATE; 1,n-ADEQUATE; 19F-detection; 1H-detection; 1JCC; J-modulation; dual-optimization; inverted 1JCC correlations; nJCC.