Solid state nuclear magnetic resonance最新文献

{"title":"Through-space NMR correlations between two different half-integer quadrupolar nuclei using T-HMQC sequences","authors":"Yury G. Kolyagin ,&nbsp;Julien Trébosc ,&nbsp;Olivier Lafon ,&nbsp;Jean-Paul Amoureux","doi":"10.1016/j.ssnmr.2025.102044","DOIUrl":"10.1016/j.ssnmr.2025.102044","url":null,"abstract":"<div><div>Proximities between spin-1/2, e.g. ¹H and ¹³C, and quadrupolar nuclei can be analyzed using HMQC (Heteronuclear Multiple-Quantum Correlation) experiments, in which two continuous-wave irradiations similar to those used in TRAPDOR (TRAnsfer of Population in DOuble-Resonance) experiments are applied on the indirectly detected quadrupolar isotope during the defocusing and refocusing delays. Here, we demonstrate that this sequence, called T-HMQC (T stands for TRAPDOR), can be applied to probe proximities between distinct half-integer spin quadrupolar isotopes. We introduce two novel variants of this sequence to reduce the number of resonances along the indirect dimension. These selective variants employ either (i) an echo-antiecho quadrature detection to only retain the single-quantum (1Q) coherences or (ii) two π-pulses selective of the central-transition (CT) to observe only the 1Q-CT coherences. We analyze how the effects of various experimental parameters, including the synchronization of the TRAPDOR recoupling pulses with the sample rotation, and their radio-frequency (rf) field amplitude and frequency offset, affect the efficiency of ¹¹B-²⁷Al T-HMQC experiments on a magnesium aluminoborate glass. The performances of these T-HMQC sequences are compared to those of the D-HMQC scheme employing the SPI-R³ (Synchronous Phase-Inversion Rotary-Resonance-Recoupling) or REDOR (Rotational-Echo DOuble-Resonance) symmetry-based heteronuclear dipolar recouplings built from CT-selective pulses. We demonstrate that the two TRAPDOR pulses in the T-HMQC sequence must be separated by an integer number of rotor periods and must employ the maximum rf field strength compatible with the probe specifications. Furthermore, as the TRAPDOR pulses distribute the populations equally to all possible coherences, the sensitivity of the T-HMQC selective variants is lower than that of the D-HMQC techniques. To limit this sensitivity decrease and the number of cross-peaks, it is preferable to detect indirectly the quadrupolar nucleus <em>I</em> with the lowest spin number, and in the case of <em>I</em> = 3/2, the resolution along the indirect dimension can be enhanced with respect to a MAS spectrum (for instance, by a factor of 27/7, without taking into account the quadrupolar-induced shift (QIS), through the sole indirect detection of triple-quantum (3Q) coherences). Moreover, owing to the use of a high-power TRAPDOR recoupling, the T-HMQC technique benefits from a wider excitation bandwidth than the D-HMQC methods, which is advantageous for broad NMR spectra, especially at high magnetic fields.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"140 ","pages":"Article 102044"},"PeriodicalIF":2.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145259306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In-situ solid-state NMR spectroscopy reveals competing crystallization pathways for a system that forms structurally diverse multicomponent crystalline phases","authors":"Rose Gauttier,&nbsp;Colan E. Hughes,&nbsp;Benson M. Kariuki,&nbsp;Kenneth D.M. Harris","doi":"10.1016/j.ssnmr.2025.102046","DOIUrl":"10.1016/j.ssnmr.2025.102046","url":null,"abstract":"<div><div>The development of NMR strategies for <em>in-situ</em> monitoring of crystallization processes has opened the opportunity to establish new mechanistic insights, including to understand the structural evolution of the solid phase produced in crystallization systems as a function of time. In this paper, we report the results of an <em>in-situ</em> solid-state ¹³C NMR study of crystallization from a solution containing 1,10-dihydroxydecane and urea in methanol, leading to the identification of two structurally diverse multicomponent crystalline phases that are formed at different stages of the crystallization process. The initially produced phase is a urea inclusion compound, in which 1,10-dihydroxydecane guest molecules are included within the well-known urea host tunnel structure. Subsequently, a second crystalline phase is formed, which is identified as a stoichiometric hydrogen-bonded co-crystal 1,10-dihydroxydecane-(urea)₂. The <em>in-situ</em> solid-state ¹³C NMR results suggest that the urea inclusion compound is not an intermediate phase on the crystallization pathway to form the co-crystal, as the urea inclusion compound remains after the formation of the co-crystal phase. However, after the appearance of the co-crystal phase, the subsequent crystallization process is dominated by rapid growth of the co-crystal rather than growth of the urea inclusion compound. The results demonstrate the capability of <em>in-situ</em> solid-state NMR strategies to monitor the structural evolution of multicomponent solid phases during crystallization from solution.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"140 ","pages":"Article 102046"},"PeriodicalIF":2.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145061265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solid-state NMR spectroscopy for unraveling structure and dynamics in biomaterials","authors":"Rahul Yadav ,&nbsp;Bijaylaxmi Patra ,&nbsp;Ratan Rai ,&nbsp;Neeraj Sinha ,&nbsp;Chandan Singh","doi":"10.1016/j.ssnmr.2025.102045","DOIUrl":"10.1016/j.ssnmr.2025.102045","url":null,"abstract":"<div><div>Biomaterials have emerged as essential components in tissue engineering, drug delivery, and regenerative medicine. Bio-composites, cell walls, plant tissues, hybrid materials, and inorganic systems including calcium phosphate and calcium silicate mimic bone's hierarchical architecture and bioactivity. Hydrogels and engineered scaffolds further enhance biomimetic designs by replicating extracellular matrix (ECM) functions. In this regard, solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy provides details of biomaterials at atomic scale in their intact form, without extraction, purification or perturbing its surrounding components and interfaces. This non-destructive method has been instrumental in obtaining key structural and functional insights in bones, hydrogels, inorganic biomaterials and polysaccharide and oligosaccharide-based biomaterials. This review emphasizes the critical applications of ssNMR in advancing biomaterials, providing key insights into structure-function relationships that are essential for developing innovative therapeutic and biomedical solutions. Specifically, herein demonstrated how ssNMR provides atomic-level insights into molecular organization, dynamics, and interfaces in biomaterials, driving the development of next-generation bio-composites and functional scaffolds. In addition, perspectives of how ssNMR will expand in cell wall research, integrating with imaging and modeling to reveal molecular architecture, advancing biomaterials design, drug delivery, and disease understanding through improved resolution and labeling strategies are discussed.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"140 ","pages":"Article 102045"},"PeriodicalIF":2.4,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047582","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"De novo crystal structure determination of L-alaninamide HCl by quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP)","authors":"Carl H. Fleischer III ,&nbsp;Sean T. Holmes ,&nbsp;Xinsong Lin ,&nbsp;Robert W. Schurko","doi":"10.1016/j.ssnmr.2025.102034","DOIUrl":"10.1016/j.ssnmr.2025.102034","url":null,"abstract":"<div><div>Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) is a method for determining the crystal structures of organic solids. To date, our two previous QNMRX-CSP studies have relied upon on ³⁵Cl solid-state NMR (SSNMR) spectroscopy, powder X-ray diffraction (PXRD), Monte-Carlo simulated annealing (MC-SA), and dispersion-corrected density functional theory (DFT-D2∗) calculations for the determination of crystal structures for organic HCl salts with known crystal structures, in order to benchmark the method and subject it to blind tests. Herein, we apply QNMRX-CSP for the <em>de novo</em> crystal structure determination of <em>L</em>-alaninamide HCl (<em>L</em>-Ala-NH₂), for which no crystal structure has been reported, using ³⁵Cl SSNMR and PXRD data for structural prediction and refinement, along with ¹³C and ¹⁴N SSNMR data for subsequent structural validation. To further validate our structural models, we determined the crystal structure of <em>L</em>-Ala-NH₂ using single-crystal X-ray diffraction (SCXRD); however, this structure was not obtained until the completion of the QNMRX-CSP analysis and validation. This study highlights the current capabilities of QNMRX-CSP and underscores the benefits of incorporating multinuclear SSNMR data to enhance <em>de novo</em> crystal structure determination across a wide range of organic solids.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"140 ","pages":"Article 102034"},"PeriodicalIF":2.4,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144899465","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"NMR of magnetically oriented microcrystals","authors":"Ryosuke Kusumi ,&nbsp;Kazuyuki Takeda ,&nbsp;Tsunehisa Kimura","doi":"10.1016/j.ssnmr.2025.102033","DOIUrl":"10.1016/j.ssnmr.2025.102033","url":null,"abstract":"<div><div>We review solid-state NMR of magnetically oriented microcrystals. Three-dimensional alignment makes experiments virtually equivalent to single-crystal NMR possible even if the sample of interest is polycrystalline. This leads to characterization of electronic structure through determination of chemical shift and electric-field gradient tensors. The magnetic alignment of microcrystals benefits materials for which it is desirable but difficult to grow a sufficiently large single crystal. Here, we summarize how three-dimensional orientation is achieved through application of a rotating magnetic field with appropriate modulation of amplitude or frequency. We also discuss the condition for alignment, how to experimentally realize spontaneous orientation of individual microcrystals in a common direction, and other expected advantages of this approach. Next, we provide an overview of the current applications of NMR of magnetically oriented microcrystals to ¹³C NMR and ¹⁴N NMR. These applications prove the feasibility of single-crystal NMR even with microcrystalline powder.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"140 ","pages":"Article 102033"},"PeriodicalIF":2.4,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144901775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Piezoelectric suppression for rapid detection of Methamphetamine Hydrochloride via 14N nuclear quadrupole resonance","authors":"Lewis Robertson,&nbsp;Richard Yong,&nbsp;David G. Miljak","doi":"10.1016/j.ssnmr.2025.102029","DOIUrl":"10.1016/j.ssnmr.2025.102029","url":null,"abstract":"<div><div>The ability to rapidly detect the presence of narcotic substances in baggage and on personnel is a prime requirement in airports, mail distribution centres and mass screening portals. Nuclear Quadrupole Resonance (NQR) is well-suited to detect selected narcotics as the resonances can be highly discriminating of a given substance due to the presence of narrow, non-overlapping spectral lines. Furthermore, the transparency of non-conductive materials to radio frequency (RF) magnetic fields allows for NQR to measure bulk volumes without any sample preparation. However, NQR as a spectroscopic technique is challenged by a relatively low signal-to-noise ratio (SNR) and the presence of interference sources like sample piezoelectric ringing. For NQR to be an effective tool for narcotics detection, these challenges must be overcome. Results of laboratory NQR measurements of the ¹⁴N <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mo>+</mo></mrow></msub></math></span> transition in methamphetamine hydrochloride are presented, occurring at 1.217<!--> <!-->MHz at room temperature. A confident detection of 200<!--> <!-->g of pure methamphetamine hydrochloride in a 20<!--> <!-->L sample coil was achieved in less than one second. In addition, the presence of piezoelectric interference in some smaller samples was investigated and successfully suppressed using electrostatic shielding techniques. The efficacy of the electrostatic shielding design was proven experimentally and further supported through simulation of the electric and magnetic fields within the sample coil.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"139 ","pages":"Article 102029"},"PeriodicalIF":2.4,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144827037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Indirect detection of wideline magic angle spinning solid-state NMR spectra of spin-5/2, −7/2, and −9/2 half-integer quadrupolar nuclei","authors":"Sujeewa N.S. Lamahewage ,&nbsp;Yuting Li ,&nbsp;Aaron D. Sadow ,&nbsp;Aaron J. Rossini","doi":"10.1016/j.ssnmr.2025.102032","DOIUrl":"10.1016/j.ssnmr.2025.102032","url":null,"abstract":"<div><div>Quadrupolar nuclei with a nuclear spin <em>I</em> &gt; 1/2 account for ∼73 % of all NMR-active nuclei. The quadrupolar interaction broadens solid-state NMR spectra, frequently resulting in low resolution and poor sensitivity. Here, we present a theoretical and experimental investigation of the use of magic angle spinning (MAS) ¹H{X} double-echo resonance-echo saturation-pulse double-resonance (DE-RESPDOR) pulse sequences for the indirect detection of NMR spectra of half-integer quadrupolar nuclei with spin &gt;3/2 (spin 5/2, 7/2, or 9/2 nuclei). In these experiments, a dephasing profile for the quadrupolar nucleus is created by plotting the observed dephasing of the detected spin as a function of the transmitter offset of the indirectly detected spin. Simulating the dephasing profile allows the quadrupolar coupling constant (<em>C</em>_Q) and the EFG tensor asymmetry parameter (η_Q) to be estimated. The achievable dephasing levels and the lineshapes of dephasing profiles of the indirectly detected nuclei were predicted using numerical simulations. We demonstrate ¹H detection of ¹²⁷I (<em>I</em> = 5/2), ¹³⁹La (<em>I</em> = 7/2), and ¹¹⁵In (<em>I</em> = 9/2) nuclei in BaI₂.2H₂O (barium iodide dihydrate), La(BH₄)₃(THF)₃ (tris(borohydride)tris(tetrahydrofuran)lanthanum(III)), and In(OH)₃ (indium(III) hydroxide), respectively. The observed improvements or reductions in sensitivity with indirect detection are related to the proportion of ¹H <em>T</em>₁ to quadrupolar nucleus <em>T</em>₁, alongside the quadrupolar nucleus's spin quantum number and gyromagnetic ratio (γ). Additionally, the indirect detection experiments confirm the existence of dipolar or scalar couplings between the detected nucleus and the quadrupolar nucleus of interest, providing important structural information. Numerical simulations suggest these methods are also potentially applicable to quadrupolar nuclei having <em>C</em>_Q larger than 100 MHz.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"139 ","pages":"Article 102032"},"PeriodicalIF":2.4,"publicationDate":"2025-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144879009","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced 133Cs triple-quantum excitation in solid-state NMR of Cs-bearing zeolites","authors":"N. Vaisleib ,&nbsp;M. Arbel-Haddad ,&nbsp;A. Goldbourt","doi":"10.1016/j.ssnmr.2025.102030","DOIUrl":"10.1016/j.ssnmr.2025.102030","url":null,"abstract":"<div><div>Geopolymers are aluminosilicate materials that exhibit effective immobilization properties for low-level radioactive nuclear waste, and more specifically for the immobilization of radioactive cesium. The identification of the cesium-binding sites and their distribution between the different phases making up the geopolymeric matrix can be obtained using solid-state NMR measurements of the quadrupolar spin ¹³³Cs, which is a surrogate for the radioactive cesium species present in nuclear waste streams. For quadrupolar nuclei, acquiring two-dimensional multiple-quantum experiments allows the acquisition of more dispersed spectra when multiple sites overlap. However, ¹³³Cs has a spin-7/2 and one of the smallest quadrupole moments, making multiple-quantum excitation highly challenging. In this work we present pulse schemes that enhance the excitation efficiency of ¹³³Cs triple quantum coherences by a factor of ∼2 with respect to a two-pulse excitation scheme. The improved schemes were developed by using numerical simulation and verified experimentally by applying one and two-dimensional triple-quantum solid-state NMR experiments to a mixture of cesium-exchanged hydrated zeolites A and X, which possess dynamically averaged small quadrupolar coupling constants in the order of 10 kHz.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"140 ","pages":"Article 102030"},"PeriodicalIF":2.4,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145020586","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-quality 13C-detected structural analysis of mass-limited amyloid samples using a CPMAS CryoProbe and moderate magnetic fields","authors":"Sara Andrés-Campos ,&nbsp;Gustavo A. Titaux-Delgado ,&nbsp;Fátima C. Escobedo-González,&nbsp;Miguel Mompeán","doi":"10.1016/j.ssnmr.2025.102028","DOIUrl":"10.1016/j.ssnmr.2025.102028","url":null,"abstract":"<div><div>Solid-state NMR (SSNMR) of biomolecules typically requires several milligrams of sample to achieve sufficient sensitivity for multidimensional experiments, especially when relying on ¹³C detection. Recent developments in fast magic-angle spinning (MAS) and ¹H-detected methods have enabled the use of submilligram samples in reduced-diameter rotors, but these approaches demand advanced hardware and often suffer from limited ¹H chemical shift dispersion. Here, we demonstrate that a CPMAS CryoProbe enables the acquisition of high-quality ¹³C-detected 2D and 3D spectra from just ∼1.5 mg of uniformly labeled amyloid fibrils packed in a standard 3.2 mm rotor. As a proof of concept, we apply this approach to RIPK3, a key protein in immune signaling that forms functional amyloid assemblies. Using standard 3D experiments (NCACX and NCOCX), we obtain ¹³C and ¹⁵N backbone assignments and secondary structure information, despite the limited sample quantity and the use of only moderate magnetic fields. These findings highlight the potential of CPMAS CryoProbes to shift the paradigm in mass-limited SSNMR studies, from relying exclusively on ¹H-detection and fast MAS to reembracing ¹³C-detected strategies.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"139 ","pages":"Article 102028"},"PeriodicalIF":1.8,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144656609","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental and computational 17O solid-state NMR investigation of Na- and K-(bi)carbonate salts","authors":"Austin Peach ,&nbsp;Nicolas Fabregue ,&nbsp;David Gajan ,&nbsp;Frédéric Mentink-Vigier ,&nbsp;Faith Scott ,&nbsp;Christel Gervais ,&nbsp;Danielle Laurencin","doi":"10.1016/j.ssnmr.2025.102020","DOIUrl":"10.1016/j.ssnmr.2025.102020","url":null,"abstract":"<div><div>The importance of (bi)carbonate salts cannot be understated. They are vital to the Earth's geology and ecosystems and are used as precursors by chemists for the synthesis of functional materials. Naturally, solid-state NMR (ssNMR) appears as the spectroscopic tool of choice to probe the atomic-level structure and dynamics of (bi)carbonate salts. Of the possible nuclei available as spectroscopic probes in carbonate and bicarbonate ions (<em>i.e.</em>, ¹H, ¹³C, and ¹⁷O), oxygen-17 is highly attractive. Yet, it is seldom employed, largely due to its low natural abundance (0.04 %) and lack of practical enrichment protocols. Recently, we reported an effective ¹⁷O-labeling strategy involving mechanochemistry of Na₂CO₃·H₂O, Na₂CO₃, NaHCO₃, K₂CO₃·1.5H₂O, and KHCO₃, and recorded their ¹⁷O NMR spectral fingerprints near room temperature. In this work, ultra-low temperature (<em>i.e.</em>, 100 K) ¹⁷O ssNMR spectra of these phases are acquired at two magnetic fields, 14.1 and 18.8 T, to extract the ¹⁷O NMR parameters <em>δ</em>_iso, <em>C</em>_Q, and η_Q for the different oxygen sites, and to further study the influence of dynamics on the spectra. We compare the experimental ¹⁷O NMR parameters to those computed with GIPAW-DFT calculations both on static models, and after averaging by molecular dynamics (MD) simulations. This approach was taken to aid in analyzing the structure-spectra relationships and shed light on the dynamics. Lastly, we report the static GIPAW-DFT calculations of ¹⁷O NMR parameters for a series of other carbonate salts of interest, further expanding upon current experimental ¹⁷O ssNMR results.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"139 ","pages":"Article 102020"},"PeriodicalIF":2.4,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144621830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}