Quantitative analysis of Q2 14N quadrupolar coupling using 1H detected 14N solid-state NMR†

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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Identifiers

ORCID for Maria Concistre: orcid.org/0000-0001-7111-0782

ORCID for Ilya Kuprov: orcid.org/0000-0003-0430-2682

ORCID for Marina Carravetta: orcid.org/0000-0002-6296-2104

ORCID for Philip Williamson: orcid.org/0000-0002-0231-8640

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