Quantitative analysis of 14 N quadrupolar coupling using 1 H detected 14 N solid-state NMR

Physical Chemistry Chemical Physics : PCCP
James A JarvisPhilip T Williamson

Abstract

Magic-angle spinning solid-state NMR is increasingly utilized to study the naturally abundant, spin-1 nucleus 14N, providing insights into the structure and dynamics of biological and organic molecules. In particular, the characterisation of 14N sites using indirect detection has proven useful for complex molecules, where the 'spy' nucleus provides enhanced sensitivity and resolution. Here we exploit the sensitivity of proton detection, to indirectly characterise 14N sites using a moderate rf field to generate coherence between the 1H and 14N at moderate and fast-magic-angle spinning frequencies. Efficient numerical simulations have been developed that have allowed us to quantitatively analyse the resulting 14N lineshapes to determine both the size and asymmetry of the quadrupolar interaction. Exploiting only naturally occurring abundant isotopes will aid the analysis of materials with the need to resort to isotope labelling, whilst providing additional insights into the structure and dynamics that the characterisation of the quadrupolar interaction affords.

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Citations

Mar 20, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Diego CarnevaleGeoffrey Bodenhausen
Apr 27, 2021·Frontiers in Molecular Biosciences·Nghia Tuan DuongYusuke Nishiyama

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