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We present a comprehensive study on the best practices for integrating first principles simulations in experimental quadrupolar solid-state nuclear magnetic resonance (SS-NMR), exploiting the synergies between theory and experiment for achieving the optimal interpretation of both. Most high performance materials (HPMs), such as battery electrodes, exhibit complex SS-NMR spectra due to dynamic effects or amorphous phases. NMR crystallography for such challenging materials requires reliable, accurate, efficient computational methods for calculating NMR observables from first principles for the transfer between theoretical material structure models and the interpretation of their experimental SS-NMR spectra. NMR-active nuclei within HPMs are routinely probed by their chemical shielding anisotropy (CSA). However, several nuclear isotopes of interest, Li and Al, have a nuclear quadrupole and experience additional interactions with the surrounding electric field gradient (EFG). The quadrupolar interaction is a valuable source of information about atomistic structure, and in particular, local symmetry, complementing the CSA. As such, there is a range of different methods and codes to choose from for calculating EFGs, from all-electron to plane wave methods. We benchmark the accuracy of different simulation strategies for computing the EFG tensor of quadrupolar nuclei with plane wave density functional theory (DFT) and study the impact of the material structure as well as the details of the simulation strategy. Especially for small nuclei with few electrons, such as Li, we show that the choice of physical approximations and simulation parameters has a large effect on the transferability of the simulation results. To the best of our knowledge, we present the first comprehensive reference scale and literature survey for Li quadrupolar couplings. The results allow us to establish practical guidelines for developing the best simulation strategy for correlating DFT to experimental data extracting the maximum benefit and information from both, thereby advancing further research into HPMs.
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http://dx.doi.org/10.1039/d4fd00075g | DOI Listing |
We present a comprehensive study on the best practices for integrating first principles simulations in experimental quadrupolar solid-state nuclear magnetic resonance (SS-NMR), exploiting the synergies between theory and experiment for achieving the optimal interpretation of both. Most high performance materials (HPMs), such as battery electrodes, exhibit complex SS-NMR spectra due to dynamic effects or amorphous phases. NMR crystallography for such challenging materials requires reliable, accurate, efficient computational methods for calculating NMR observables from first principles for the transfer between theoretical material structure models and the interpretation of their experimental SS-NMR spectra.
View Article and Find Full Text PDFChem Asian J
August 2024
Guangxi Key Laboratory of Electrochemical and Magnetochemical Functional Materials, College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, 541004, P. R. China.
The In-based double perovskite halides have been widely studied for promising optical-electric applications. The halide hexagonal perovskite CsLiInCl was isolated using solid-state reactions and investigated using X-ray diffraction and solid-state NMR spectra. The material adopts a 12-layered hexagonal structure (12R) consisting of layered cationic orders driven by the cationic charge difference and has Li cations in the terminal site and In in the central site of face-shared octahedron trimers.
View Article and Find Full Text PDFAnal Chem
May 2024
Solenis Technologies Germany GmbH, Global Technology, Krefelderstrasse 560, 41066 Mönchengladbach, Germany.
Int J Mol Sci
September 2023
Laboratory for NMR Spectroscopy, Structural Research Centre, Research Centre for Natural Sciences, 2 Magyar tudósok körútja, H-1117 Budapest, Hungary.
Solid-state NMR (ss-NMR) is a powerful tool to investigate noncrystallizable, poorly soluble molecular systems, such as membrane proteins, amyloids, and cell walls, in environments that closely resemble their physical sites of action. Rotational-echo double resonance (REDOR) is an ss-NMR methodology, which by reintroducing heteronuclear dipolar coupling under magic angle spinning conditions provides intramolecular and intermolecular distance restraints at the atomic level. In addition, REDOR can be exploited as a selection tool to filter spectra based on dipolar couplings.
View Article and Find Full Text PDFChem Sci
August 2023
Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague 128 43 Prague 2 Czech Republic
Solid state (ss-) Al NMR is one of the most valuable tools for the experimental characterization of zeolites, owing to its high sensitivity and the detailed structural information which can be extracted from the spectra. Unfortunately, the interpretation of ss-NMR is complex and the determination of aluminum distributions remains generally unfeasible. As a result, computational modelling of Al ss-NMR spectra has grown increasingly popular as a means to support experimental characterization.
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