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Pure shift edited NMR methodologies for the extraction of Homo- and heteronuclear couplings with ultra-high resolution

Mishra, Sandeep Kumar and Suryaprakash, N. (2023) Pure shift edited NMR methodologies for the extraction of Homo- and heteronuclear couplings with ultra-high resolution. In: Progress in Nuclear Magnetic Resonance Spectroscopy, 136-13 . 1 – 60.

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Official URL: https://10.1016/j.pnmrs.2023.02.001


The scalar couplings that result in the splitting of the signals in the NMR spectrum arise due to the interaction of the nuclear spins, whereby the spin polarization is transmitted through chemical bonds. The interaction strengths depend inter alia on the number of consecutive chemical bonds intervening between the two interacting spins and on the molecular conformation. The pairwise interaction of many spins in a molecule resulting in a complex spectrum poses a severe challenge to analyse the spectrum and hence the determination of magnitudes and signs of homo- and heteronuclear couplings. The problem is more severe in the analysis of 1H spectra than the spectra of most of the other nuclei due to the often very small chemical shift dispersion. As a consequence, the straightforward analysis and the accurate extraction of the coupling constants from the 1H spectrum of a complex spin system continues to remain a challenge, and often may be a formidable task. Over the years, the several pure shift-based one‐dimensional and two‐dimensional methodologies have been developed by workers in the field, which provide broadband homonuclear decoupling of proton spectra, removing the complexity but at the cost of the very informative scalar couplings. To circumvent this problem, several one‐dimensional and two‐dimensional NMR experiments have been developed for the determination of homonuclear and heteronuclear couplings (nJHX, where n = 1,2,3) while retaining the high resolution obtained by implementing pure shift strategies. This review attempts to summarize the extensive work reported by a large number of researchers over the years for the accurate determination of homo- and heteronuclear scalar couplings. © 2023 Elsevier B.V.

Item Type: Journal Article
Publication: Progress in Nuclear Magnetic Resonance Spectroscopy
Publisher: Elsevier B.V.
Additional Information: The copy rights of the article belong to Elsevier B.V.
Keywords: Blending; Bond strength (chemical); Chemical shift; Couplings; Nuclear magnetic resonance spectroscopy; Spectrum analysis; Spin dynamics; Spin polarization; Blend of J-upscaling and pure shift technique; Different pure shift technique; Homonuclear couplings; Measurement of homo- and hetero- nuclear scalar coupling; Measurements of; Resolution spectra; Scalar coupling; Selective extraction; Selective extraction of homonuclear coupling; Shift technique; Ultrahigh resolution; Ultrahigh resolution spectrum; Upscaling; Extraction
Department/Centre: Division of Chemical Sciences > NMR Research Centre (Formerly Sophisticated Instruments Facility)
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 13 Mar 2023 13:24
Last Modified: 13 Mar 2023 13:24
URI: https://eprints.iisc.ac.in/id/eprint/80900

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