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Combining heteronuclear correlation NMR with spin-diffusion to detect relayed Cl-H-H and N-H-H proximities in molecular solids. | LitMetric

Combining heteronuclear correlation NMR with spin-diffusion to detect relayed Cl-H-H and N-H-H proximities in molecular solids.

Solid State Nucl Magn Reson

University of Lille, CNRS, Centrale Lille Institut, Univ. Artois, UMR 8181-UCCS- Unité de Catalyse et Chimie du Solide, F, 59000, Lille, France. Electronic address:

Published: August 2022

AI Article Synopsis

Article Abstract

Analysis of short-to-intermediate range intermolecular interactions offers a great way of characterizing the solid-state organization of small molecules and materials. This can be achieved by two-dimensional (2D) homo- and heteronuclear correlation NMR spectroscopy, for example, by carrying out experiments at high magnetic fields in conjunction with fast magic-angle spinning (MAS) techniques. But, detecting 2D peaks for heteronuclear dipolar coupled spin pairs separated by greater than 3 Å is not always straightforward, particularly when low-gamma quadrupolar nuclei are involved. Here, we present a 2D correlation NMR experiment that combines the advantages of heteronuclear-multiple quantum coherence (HMQC) and proton-based spin-diffusion (SD) pulse sequences using radio-frequency-driven-recouping (RFDR) to probe inter and intramolecular H-X (X = N, Cl) interactions. This experiment can be used to acquire 2D H{X}-HMQC filtered H-H correlation as well as 2D H-X HMQC spectra. Powder forms of dopamine·HCl and l-histidine·HCl·HO are characterized at high fields (21.1 T and 18.8 T) with fast MAS (60 kHz) using the 2D HMQC-SD-RFDR approach. Solid-state NMR results are complemented with NMR crystallography analyses using the gauge-including projector augmented wave (GIPAW) approach. For histidine·HCl·HO, 2D peaks associated with N-H-H and Cl-H-H distances of up to 4.4 and 3.9 Å have been detected. This is further corroborated by the observation of 2D peaks corresponding to N-H-H and Cl-H-H distances of up to 4.2 and 3.7 Å in dopamine·HCl, indicating the suitability of the HMQC-SD-RFDR experiments for detecting medium-range proximities in molecular solids.

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http://dx.doi.org/10.1016/j.ssnmr.2022.101808DOI Listing

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