Solid state nuclear magnetic resonance最新文献

{"title":"Homonuclear carbon 3D spectroscopy with ultrafast magic-angle spinning.","authors":"Evgeny Nimerovsky, Stefan Becker, Loren B Andreas","doi":"10.1016/j.ssnmr.2026.102094","DOIUrl":"https://doi.org/10.1016/j.ssnmr.2026.102094","url":null,"abstract":"<p><p>Three-dimensional (3D) spectra are essential for resonance assignment of complex biomolecules. Here we present a CCC spectrum that correlates the three backbone carbon resonances of protein residues and is applicable for the fast magic-angle spinning regime, here 55 kHz. The corresponding pulse sequence is constructed from dipolar recoupling elements that transfer both x- and y-elements of magnetization (preservation of equivalent pathways). The sequence is proposed as a well-resolved option for assignment of CB resonances, which are particularly useful for determination of residue type. The sensitivity of this CCC spectrum is found to be surprisingly high, considering that it is a carbon detected sequence, at about 50-100 percent of the sensitivity measured in a comparable CB(CA)NH spectrum. The sequence affords high resolution intra-residue correlations for all standard amino acids, including for proline residues.</p>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"143 ","pages":"102094"},"PeriodicalIF":2.4,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147842960","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":"Nuclear Hyperfine Interactions in Critical Metal AlB2-Structured Diborides and Correlations to Physical Properties","authors":"Timothy J. Bastow, Anita J. Hill, Aaron Seeber, Katherine M. Nairn, Sean T. Holmes, Robert W. Schurko, Adrian Trinchi, Roger J. Mulder, Mark E. Smith","doi":"10.1016/j.ssnmr.2026.102091","DOIUrl":"https://doi.org/10.1016/j.ssnmr.2026.102091","url":null,"abstract":"Nuclear magnetic resonance (NMR) measurements of the hyperfine parameters (quadrupolar, shifts) at the metal and boron sites are reported from an isomorphous set of eleven stable AlB<ce:inf loc=\"post\">2</ce:inf> structure-type space group 191 metal diborides, the main group metal diborides MgB<ce:inf loc=\"post\">2</ce:inf> and AlB<ce:inf loc=\"post\">2</ce:inf>, and transition metal diborides ScB<ce:inf loc=\"post\">2</ce:inf>, TiB<ce:inf loc=\"post\">2</ce:inf>, VB<ce:inf loc=\"post\">2</ce:inf>, CrB<ce:inf loc=\"post\">2</ce:inf>, YB<ce:inf loc=\"post\">2</ce:inf>, ZrB<ce:inf loc=\"post\">2</ce:inf>, NbB<ce:inf loc=\"post\">2</ce:inf>, HfB<ce:inf loc=\"post\">2</ce:inf>, TaB<ce:inf loc=\"post\">2</ce:inf>. Nuclear quadrupole resonance (NQR) studies were performed to locate resonances from <ce:sup loc=\"pre\">177</ce:sup>Hf and <ce:sup loc=\"pre\">181</ce:sup>Ta in the respective diborides. The electric field gradients, V<ce:inf loc=\"post\">zz</ce:inf>, nuclear quadrupole coupling constants, C<ce:inf loc=\"post\">q</ce:inf>, and Knight shift values, K<ce:inf loc=\"post\">iso</ce:inf>, at the both the metal and boron sites, are reported and are discussed in terms of current state-of-the-art quantum chemical first-principles calculations, as well as being correlated with electronic and cohesive properties of these materials. New experimental results and calculations are presented in addition to re-analysis of existing literature data to test hypotheses of how structure and composition can be tailored to achieve desired physical properties. This comprehensive set of experimental NMR data provides a direct link between measurable hyperfine parameters, calculated bonding parameters, and important physical properties including catalytic activity and asymptotic bulk hardness. The use of magnetic resonance for detection of critical metal diborides via their hyperfine interactions and linking these interactions to physical characteristics opens improved pathways for materials design with novel properties, as well as a method to fingerprint material signatures useful in the circular economy for resource identification, verification, recovery, and reuse.","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"46 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147736511","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 Determined Interactions in CaB6-structured Metal Hexaborides: Correlation with Structure and Properties","authors":"Timothy J. Bastow, Anita J. Hill, Aaron Seeber, Adrian Trinchi, Mark E. Smith","doi":"10.1016/j.ssnmr.2026.102090","DOIUrl":"https://doi.org/10.1016/j.ssnmr.2026.102090","url":null,"abstract":"The nuclear quadrupole coupling constant at the boron site, in a series of sixteen isomorphous metal hexaborides with the CaB<ce:inf loc=\"post\">6</ce:inf> structure, is shown to vary as a function of lattice parameter, metal ion size, and metal ion valence. The NMR data in the literature are comprehensively reviewed and some reanalysed. Electric field gradient (EFG) values derived from experiment are compared with those calculated using first principles density functional theory. Boron EFG values are used as an indicator of the metal-boron bonding and are correlated to cohesive properties, including asymptotic bulk hardness values and melting temperature, to examine the efficacy of NMR aiding materials properties optimisation.","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"33 1","pages":""},"PeriodicalIF":3.2,"publicationDate":"2026-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147736512","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":"Editorial: Emerging concepts and applications in solid-state NMR spectroscopy","authors":"Brijith Thomas,&nbsp;G.N. Manjunatha Reddy","doi":"10.1016/j.ssnmr.2026.102072","DOIUrl":"10.1016/j.ssnmr.2026.102072","url":null,"abstract":"","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"142 ","pages":"Article 102072"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146146656","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":"Corrigendum to “Experimental and computational 17O solid-state NMR investigation of Na- and K-(bi)carbonate salts” [Solid State Nucl. Magn. Reson. 139 (2025) 102020]","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.2026.102070","DOIUrl":"10.1016/j.ssnmr.2026.102070","url":null,"abstract":"","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"142 ","pages":"Article 102070"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146110482","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 study of electrolytes for Li rechargeable batteries: from liquid to solid electrolytes","authors":"Sojung Seo ,&nbsp;Sunghee Min ,&nbsp;Sangdoo Ahn ,&nbsp;Young Joo Lee","doi":"10.1016/j.ssnmr.2026.102071","DOIUrl":"10.1016/j.ssnmr.2026.102071","url":null,"abstract":"<div><div>A fundamental understanding of lithium-ion (Li⁺) interactions and ion-transport mechanisms in electrolytes is essential for the development of high-performance energy-storage systems. Nuclear magnetic resonance (NMR) spectroscopy serves as a powerful tool for elucidating Li⁺ coordination environments, ion dynamics, transport pathways, and the formation and evolution of solid–electrolyte interphases (SEIs) at electrode–electrolyte interfaces. This review summarizes recent NMR-based studies on liquid, inorganic solid, and polymer electrolytes, highlighting how chemical-shift analysis, multidimensional correlation experiments, relaxation measurements, pulsed-field gradient (PFG) techniques, and isotope-exchange NMR reveal the relationships between local structure and the short- and long-range dynamics of Li⁺ ions. Collectively, these advances underscore the importance of NMR spectroscopy in guiding the rational design of high-performance electrolyte systems for lithium rechargeable batteries.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"142 ","pages":"Article 102071"},"PeriodicalIF":2.4,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146138543","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":"Impact of shared facilities in advancing solid-state NMR research: 2025 edition","authors":"Robert W. Schurko ,&nbsp;Chad M. Rienstra ,&nbsp;Christopher P. Jaroniec ,&nbsp;Alexandar L. Hansen ,&nbsp;W. Trent Franks ,&nbsp;David L. Bryce ,&nbsp;Andreas Brinkmann ,&nbsp;Victor Terskikh ,&nbsp;Steven P. Brown ,&nbsp;Dinu Iuga ,&nbsp;Carine van Heijenoort ,&nbsp;Franck Fayon ,&nbsp;Sylvain Bertaina ,&nbsp;Carlos Alfonso ,&nbsp;Göran Karlsson ,&nbsp;Gerhard Gröbner ,&nbsp;Marek J. Potrzebowski ,&nbsp;Linda Cerofolini ,&nbsp;Enrico Ravera ,&nbsp;Marco Fragai ,&nbsp;G.N. Manjunatha Reddy","doi":"10.1016/j.ssnmr.2025.102053","DOIUrl":"10.1016/j.ssnmr.2025.102053","url":null,"abstract":"<div><div>Shared research facilities (SRFs) offer researchers cost-effective access to advanced analytical instrumentation that individual laboratories may find challenging to acquire or maintain. By centralizing resources, SRFs support a diverse user community including students, early-career scientists, senior principal investigators, and industrial collaborators, while providing expert technical support and ensuring efficient use of infrastructure and funding. These facilities not only drive research productivity and foster interdisciplinary collaboration, but also serve as centers for training the next generation of scientists. In this article, SRFs that offer solid-state nuclear magnetic resonance (NMR) capabilities are discussed, highlighting representative examples, their accessibility, governance models, technical operations, application areas, and data-sharing practices. Usage data reveal that solid-state NMR-based SRFs strongly align with high-priority research goals, contributing to impactful projects across chemistry, life sciences, and materials science, as reflected in publication outcomes. The article also emphasizes that the collaborative networks among SRFs enhance knowledge exchange and resource coordination. Such coordinated inter-facility partnerships are expected to address emerging challenges, ultimately supporting sustainable infrastructure that meets the evolving needs of the solid-state NMR community.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"141 ","pages":"Article 102053"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145613902","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":"On the optimal spectral resolution in quadrupole central transition NMR at ultrahigh magnetic fields","authors":"Ziyao Peng ,&nbsp;Xiaolin Wang ,&nbsp;Victor Terskikh ,&nbsp;Ivan Hung ,&nbsp;Zhehong Gan ,&nbsp;Gang Wu","doi":"10.1016/j.ssnmr.2025.102061","DOIUrl":"10.1016/j.ssnmr.2025.102061","url":null,"abstract":"<div><div>Quadrupole central transition (QCT) NMR has recently been shown to be an effective way of obtaining high spectral resolution for half-integer quadrupolar nuclei in slowly tumbling molecules in liquids. QCT NMR for slowly tumbling molecules shares many common characteristics with conventional CT-based solid-state NMR for half-integer quadrupolar nuclei. As a result, QCT NMR can be considered to be a cousin of solid-state NMR. Experimental QCT NMR data reported so far in the literature strongly indicate that the optimal resolution achievable in QCT NMR increases with the strength of the applied magnetic field (<em>B</em>₀). In this study, we showed that, if the nuclear quadrupole interaction is the predominant relaxation mechanism, the minimal line width (expressed in ppm) obtained in QCT NMR is proportional to <em>B</em>₀⁻³. In comparison, the corresponding field dependence in CT-based solid-state NMR is only <em>B</em>₀⁻². We also demonstrated that the presence of shielding anisotropy (SA) would significantly reduce the <em>B</em>₀⁻³ dependence in QCT NMR. We presented new ¹⁷O (<em>I</em> = 5/2) QCT NMR results obtained at multiple magnetic fields up to 35.2 T and carefully examined a wide range of previously reported QCT NMR data from the literature for ²⁷Al (<em>I</em> = 5/2), ³⁹K (<em>I</em> = 3/2), ⁴⁵Sc (<em>I</em> = 7/2), ⁵⁹Co (<em>I</em> = 7/2), ⁷¹Ga (<em>I</em> = 3/2), and ⁸⁷Rb (<em>I</em> = 3/2) nuclei. Our findings provide a general guideline for future QCT NMR applications especially at ultrahigh magnetic fields.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"141 ","pages":"Article 102061"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840527","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":"Resolving 209Bi sites in mixed-halide double perovskites at 28 T","authors":"Alexandre J.D. Pauletto,&nbsp;Ryan J. Bragg,&nbsp;Richard I. Walton,&nbsp;Michael A. Hope","doi":"10.1016/j.ssnmr.2025.102052","DOIUrl":"10.1016/j.ssnmr.2025.102052","url":null,"abstract":"<div><div>Ag–Bi double perovskites are of interest as lead-free alternatives to halide perovskite optoelectronic materials. The properties can be tuned by halide mixing or dimensional reduction, but to understand how this changes the atomic structure requires a local structural probe. ²⁰⁹Bi NMR spectroscopy is extremely sensitive to the local environment but suffers from severe quadrupolar broadening. Here, we show that the combination of ultra-high field (28.2 T), fast magic angle spinning (50 kHz), and a sideband separation pulse sequence enables all seven local [BiX₆] configurations to be distinguished in the ²⁰⁹Bi NMR spectra of mixed chloride–bromide Cs₂AgBi(Cl_{1−<em>x</em>}Br_<em>x</em>)₆ (0 ≤ <em>x</em> ≤ 1) double perovskites. The ⁸¹Br NMR spectrum of Cs₂AgBiBr₆ was further measured at 28.2 T using ultra-wideline methods. Finally, variable field experiments (11.7, 20.0, and 28.2 T) enabled the ²⁰⁹Bi CSA and quadrupolar parameters to be determined for the lower symmetry BA₄AgBiBr₈ layered double perovskite (BA⁺ = <em>n</em>-butylammonium). This work demonstrates the promise of ultra-high field NMR spectroscopy for challenging nuclei such as ²⁰⁹Bi in complex contemporary materials.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"141 ","pages":"Article 102052"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145608811","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":"J couplings in the solid state from direct energy computations","authors":"J.W. Zwanziger","doi":"10.1016/j.ssnmr.2025.102060","DOIUrl":"10.1016/j.ssnmr.2025.102060","url":null,"abstract":"<div><div>A simple method for computing <span><math><mi>J</mi></math></span> couplings from first principles is proposed, implemented, and tested. In this approach the coupling, which is just the mixed second derivative of the energy with respect to two nuclear magnetic dipoles, is evaluated non-perturbatively by computing the total energy with different fixed dipoles of various orientations, combined in a finite difference scheme. The approach is equally applicable to molecules and solids. Details of the implementation are presented, and a variety of examples in molecules and solids are provided.</div></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"141 ","pages":"Article 102060"},"PeriodicalIF":2.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786032","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}