Solid state nuclear magnetic resonance最新文献

{"title":"Monitoring the influence of additives on the crystallization processes of glycine with dynamic nuclear polarization solid-state NMR","authors":"Marie Juramy ,&nbsp;Paolo Cerreia Vioglio ,&nbsp;Fabio Ziarelli ,&nbsp;Stéphane Viel ,&nbsp;Pierre Thureau ,&nbsp;Giulia Mollica","doi":"10.1016/j.ssnmr.2022.101836","DOIUrl":"10.1016/j.ssnmr.2022.101836","url":null,"abstract":"<div><p>Crystallization is fundamental in many domains, and the investigation of the sequence of solid phases produced as a function of crystallization time is thus key to understand and control crystallization processes. Here, we used a solid-state nuclear magnetic resonance strategy to monitor the crystallization process of glycine, which is a model compound in polymorphism, under the influence of crystallizing additives, such as methanol or sodium chloride. More specifically, our strategy is based on a combination of low-temperatures and dynamic nuclear polarization (DNP) to trap and detect transient crystallizing forms, which may be present only in low quantities. Interestingly, our results show that these additives yield valuable DNP signal enhancements even in the absence of glycerol within the crystallizing solution.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101836"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0926204022000650/pdfft?md5=43ea233eefc61f244122c5bcc4bf4599&pid=1-s2.0-S0926204022000650-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10335669","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Teaching product operators using the Vega diagram","authors":"Jörg Matysik ,&nbsp;Chen Song ,&nbsp;Pavlo Bielytskyi ,&nbsp;A. Alia","doi":"10.1016/j.ssnmr.2022.101830","DOIUrl":"10.1016/j.ssnmr.2022.101830","url":null,"abstract":"<div><p>We all will remember Shimon Vega (1942–2021) as wonderful human and scientist. Paramount examples of his scientific work are quoted in this special issue dedicated to his memory. This article is dedicated to remember Shimon Vega as a fantastic teacher. To introduce to the world of <em>product operators</em>, Shimon created a simple scheme that we now call the <em>Vega diagram</em>. It allows for fast analysis of pulse sequences for AX spin systems. Here, we want to document this scheme for future generations.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101830"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"33501305","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":"Improving the accuracy of GIPAW chemical shielding calculations with cluster and fragment corrections","authors":"Joshua D. Hartman ,&nbsp;James K. Harper","doi":"10.1016/j.ssnmr.2022.101832","DOIUrl":"10.1016/j.ssnmr.2022.101832","url":null,"abstract":"&lt;div&gt;&lt;p&gt;&lt;span&gt;Ab initio methods&lt;span&gt; for predicting NMR parameters in the solid state are an essential tool for assigning experimental spectra and play an increasingly important role in structural characterizations. Recently, a molecular correction (MC) technique has been developed which combines the strengths&lt;span&gt; of plane-wave methods (GIPAW) with single molecule calculations employing Gaussian basis sets. The GIPAW + MC method relies on a periodic calculation performed at a lower level of theory to model the crystalline environment. The GIPAW result is then corrected using a single molecule calculation performed at a higher level of theory. The success of the GIPAW + MC method in predicting a range of NMR parameters is a result of the highly local character of the tensors underlying the NMR observable. However, in applications involving strong intermolecular interactions we find that expanding the region treated at the higher level of theory more accurately captures local many-body contributions to the &lt;/span&gt;&lt;/span&gt;&lt;/span&gt;&lt;span&gt;&lt;math&gt;&lt;mmultiscripts&gt;&lt;mrow&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;/mrow&gt;&lt;none&gt;&lt;/none&gt;&lt;none&gt;&lt;/none&gt;&lt;mprescripts&gt;&lt;/mprescripts&gt;&lt;none&gt;&lt;/none&gt;&lt;mrow&gt;&lt;mn&gt;15&lt;/mn&gt;&lt;/mrow&gt;&lt;/mmultiscripts&gt;&lt;/math&gt;&lt;/span&gt; NMR chemical shielding (CS) tensor. We propose alternative corrections to GIPAW which capture interactions between adjacent molecules at a higher level of theory using either fragment or cluster-based calculations. Benchmark calculations performed on &lt;span&gt;&lt;math&gt;&lt;mmultiscripts&gt;&lt;mrow&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;/mrow&gt;&lt;none&gt;&lt;/none&gt;&lt;none&gt;&lt;/none&gt;&lt;mprescripts&gt;&lt;/mprescripts&gt;&lt;none&gt;&lt;/none&gt;&lt;mrow&gt;&lt;mn&gt;15&lt;/mn&gt;&lt;/mrow&gt;&lt;/mmultiscripts&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mmultiscripts&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/mrow&gt;&lt;none&gt;&lt;/none&gt;&lt;none&gt;&lt;/none&gt;&lt;mprescripts&gt;&lt;/mprescripts&gt;&lt;none&gt;&lt;/none&gt;&lt;mrow&gt;&lt;mn&gt;13&lt;/mn&gt;&lt;/mrow&gt;&lt;/mmultiscripts&gt;&lt;/math&gt;&lt;/span&gt; data sets show that these advanced GIPAW-corrected calculations improve the accuracy of chemical shielding tensor predictions relative to existing methods. Specifically, cluster-based &lt;span&gt;&lt;math&gt;&lt;mmultiscripts&gt;&lt;mrow&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;/mrow&gt;&lt;none&gt;&lt;/none&gt;&lt;none&gt;&lt;/none&gt;&lt;mprescripts&gt;&lt;/mprescripts&gt;&lt;none&gt;&lt;/none&gt;&lt;mrow&gt;&lt;mn&gt;15&lt;/mn&gt;&lt;/mrow&gt;&lt;/mmultiscripts&gt;&lt;/math&gt;&lt;/span&gt; corrections show a 24% and 17% reduction in RMS error relative to GIPAW and GIPAW + MC calculations, respectively. Comparing the benchmark data sets using multiple computational models demonstrates that &lt;span&gt;&lt;math&gt;&lt;mmultiscripts&gt;&lt;mrow&gt;&lt;mi&gt;N&lt;/mi&gt;&lt;/mrow&gt;&lt;none&gt;&lt;/none&gt;&lt;none&gt;&lt;/none&gt;&lt;mprescripts&gt;&lt;/mprescripts&gt;&lt;none&gt;&lt;/none&gt;&lt;mrow&gt;&lt;mn&gt;15&lt;/mn&gt;&lt;/mrow&gt;&lt;/mmultiscripts&gt;&lt;/math&gt;&lt;/span&gt; CS tensor calculations are significantly more sensitive to intermolecular interactions relative to &lt;span&gt;&lt;math&gt;&lt;mmultiscripts&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/mrow&gt;&lt;none&gt;&lt;/none&gt;&lt;none&gt;&lt;/none&gt;&lt;mprescripts&gt;&lt;/mprescripts&gt;&lt;none&gt;&lt;/none&gt;&lt;mrow&gt;&lt;mn&gt;13&lt;/mn&gt;&lt;/mrow&gt;&lt;/mmultiscripts&gt;&lt;/math&gt;&lt;/span&gt;&lt;span&gt;. However, fragment and cluster-based corrections that include direct hydrogen bond&lt;span&gt; partners are sufficient for optimizing the accuracy of GIPAW-corrected methods. Finally, GIPAW","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101832"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10335631","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":"19F fast MAS (60–111 kHz) dipolar and scalar based correlation spectroscopy of organic molecules and pharmaceutical formulations","authors":"Gal Porat-Dahlerbruch ,&nbsp;Jochem Struppe ,&nbsp;Caitlin M. Quinn ,&nbsp;Angela M. Gronenborn ,&nbsp;Tatyana Polenova","doi":"10.1016/j.ssnmr.2022.101831","DOIUrl":"https://doi.org/10.1016/j.ssnmr.2022.101831","url":null,"abstract":"<div><p>¹⁹<span>F magic angle spinning (MAS) NMR spectroscopy is a powerful tool for characterization of fluorinated solids. The recent development of </span>¹⁹<span>F MAS NMR probes, operating at spinning frequencies of 60–111 kHz, enabled analysis of systems spanning from organic molecules to pharmaceutical formulations to biological assemblies, with unprecedented resolution. Herein, we systematically evaluate the benefits of high MAS frequencies (60–111 kHz) for 1D and 2D </span>¹⁹<span>F-detected experiments in two pharmaceuticals, the antimalarial drug<span> mefloquine<span> and a formulation of the cholesterol-lowering drug atorvastatin calcium. We demonstrate that </span></span></span>¹<span><span>H decoupling is essential and that scalar-based, heteronuclear single quantum coherence (HSQC) and </span>heteronuclear multiple quantum coherence (HMQC) correlation experiments become feasible and efficient at the MAS frequency of 100 kHz. This study opens doors for the applications of high frequency </span>¹⁹<span>F MAS NMR to a wide range of problems in chemistry and biology.</span></p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101831"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91684900","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":"Improved resolution for spin-3/2 isotopes in solids via the indirect NMR detection of triple-quantum coherences using the T-HMQC sequence","authors":"Racha Bayzou ,&nbsp;Julien Trébosc ,&nbsp;Ivan Hung ,&nbsp;Zhehong Gan ,&nbsp;Andrew Rankin ,&nbsp;Olivier Lafon ,&nbsp;Jean-Paul Amoureux","doi":"10.1016/j.ssnmr.2022.101835","DOIUrl":"10.1016/j.ssnmr.2022.101835","url":null,"abstract":"<div><p><span>The indirect NMR detection of quadrupolar nuclei<span> in solids under magic-angle spinning (MAS) is possible with the through-space HMQC (heteronuclear multiple-quantum coherence) scheme incorporating the TRAPDOR (transfer of population in double-resonance) dipolar recoupling. This sequence, called T-HMQC, exhibits limited </span></span><em>t</em>₁-noise. In this contribution, with the help of numerical simulations of spin dynamics, we show that most of the time, the fastest coherence transfer in the T-HMQC scheme is achieved when TRAPDOR recoupling employs the highest radiofrequency (rf) field compatible with the probe specifications. We also demonstrate how the indirect detection of the triple-quantum (3Q) coherences of spin-3/2 quadrupolar nuclei in solids improves the spectral resolution for these isotopes. The sequence is then called T-HMQC₃. We demonstrate the gain in resolution provided by this sequence for the indirect proton detection of ³⁵Cl nuclei in <span>l</span>-histidine∙HCl and <span>l</span>-cysteine∙HCl, as well as that of ²³Na isotope in NaH₂PO₄. These experiments indicate that the gain in resolution depends on the relative values of the chemical and quadrupolar-induced shifts (QIS) for the different spin-3/2 species. In the case of NaH₂PO₄, we show that the transfer efficiency of the T-HMQC₃ sequence employing an rf-field of 80 kHz with a MAS frequency of 62.5 kHz reaches 75% of that of the <em>t</em>₁-noise eliminated (TONE) dipolar-mediated HMQC (<em>D</em>-HMQC) scheme.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101835"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10337117","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":"A case study on the influence of hydrophilicity on the signal enhancement by dynamic nuclear polarization","authors":"Sonja C. Döller ,&nbsp;Torsten Gutmann ,&nbsp;Markus Hoffmann ,&nbsp;Gerd Buntkowsky","doi":"10.1016/j.ssnmr.2022.101829","DOIUrl":"10.1016/j.ssnmr.2022.101829","url":null,"abstract":"<div><p><span>In this work, the behavior of four different commercially available polarizing agents is investigated employing the non-ionic model surfactant<span> 1-octanol as analyte. A relative method for the comparison of the proportion of the direct and indirect polarization transfer<span> pathways is established, allowing a direct comparison of the polarization efficacy for different radicals and different parts of the 1-octanol molecule despite differences in radical concentration or sample amount. With this approach, it could be demonstrated that the hydrophilicity is a key factor in the way polarization is transferred from the polarizing agent to the analyte. These findings are confirmed by the determination of buildup times T</span></span></span>_b<span>, illustrating that the choice of polarizing agent plays an essential role in ensuring an optimal polarization transfer and therefore the maximum amount of enhancement possible for DNP enhanced NMR measurements.</span></p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101829"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10397171","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 methods for the characterization of bioconjugations and protein-material interactions","authors":"Linda Cerofolini ,&nbsp;Giacomo Parigi ,&nbsp;Enrico Ravera ,&nbsp;Marco Fragai ,&nbsp;Claudio Luchinat","doi":"10.1016/j.ssnmr.2022.101828","DOIUrl":"10.1016/j.ssnmr.2022.101828","url":null,"abstract":"<div><p><span>Protein solid-state NMR has evolved dramatically over the last two decades, with the development of new hardware and sample preparation methodologies. This technique is now ripe for complex applications, among which one can count bioconjugation, protein </span>chemistry and functional biomaterials. In this review, we provide our account on this aspect of protein solid-state NMR.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"122 ","pages":"Article 101828"},"PeriodicalIF":3.2,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10341510","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":"Narrowing down the conformational space with solid-state NMR in crystal structure prediction of linezolid cocrystals","authors":"Mehrnaz Khalaji,&nbsp;Piotr Paluch,&nbsp;Marek J. Potrzebowski,&nbsp;Marta K. Dudek","doi":"10.1016/j.ssnmr.2022.101813","DOIUrl":"10.1016/j.ssnmr.2022.101813","url":null,"abstract":"<div><p>Many solids crystallize as microcrystalline powders, thus precluding the application of single crystal X-Ray diffraction in structural elucidation. In such cases, a joint use of high-resolution solid-state NMR and crystal structure prediction (CSP) calculations can be successful. However, for molecules showing significant conformational freedom, the CSP-NMR protocol can meet serious obstacles, including ambiguities in NMR signal assignment and too wide conformational search space to be covered by computational methods in reasonable time. Here, we demonstrate a possible way of avoiding these obstacles and making as much use of the two methods as possible in difficult circumstances. In a simple case, our experiments led to crystal structure elucidation of a cocrystal of linezolid (LIN), a wide-range antibiotic, with 2,3-dihydroxybenzoic acid, while a significantly more challenging case of a cocrystal of LIN with 2,4-dihydroxybenzoic acid led to the identification of the most probable conformations of LIN inside the crystal. Having four rotatable bonds, some of which can assume many discreet values, LIN molecule poses a challenge in establishing its conformation in a solid phase. In our work, a set of 27 conformations were used in CSP calculations to yield model crystal structures to be examined against experimental solid-state NMR data, leading to a reliable identification of the most probable molecular arrangements.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"121 ","pages":"Article 101813"},"PeriodicalIF":3.2,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S092620402200042X/pdfft?md5=a5776a2ee30ff0ec8d7bfcff5950a35e&pid=1-s2.0-S092620402200042X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40611293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Solid-state NMR studies of metal ion and solvent influences upon the flexible metal-organic framework DUT-8","authors":"Marcus Rauche ,&nbsp;Sebastian Ehrling ,&nbsp;Leila Abylgazina ,&nbsp;Christopher Bachetzky ,&nbsp;Irena Senkovska ,&nbsp;Stefan Kaskel ,&nbsp;Eike Brunner","doi":"10.1016/j.ssnmr.2022.101809","DOIUrl":"10.1016/j.ssnmr.2022.101809","url":null,"abstract":"<div><p><span>Within the present contribution, we describe solid-state NMR spectroscopic studies of the paddle wheel unit in the prototypic flexible MOF compound DUT-8(M) (M = Ni, Co, Zn). The </span>¹³<span>C NMR chemical shift of these carboxylates shows a remarkable behavior. The pure 2,6-H</span>₂ndc linker carboxylates as well as DUT-8(Zn) exhibit a¹³C chemical shift of only about 170 ppm. In contrast, much higher values are observed for DUT-8(Ni) and especially DUT-8(Co). In the open pore state, the shift strongly depends on the solvent polarity in these two latter cases. The present contribution elucidates the reason for this solvent influence. It is concluded that the solvent mainly modifies the isotropic Fermi contact coupling constant for the excited high-spin states in DUT-8(Ni) and DUT-8(Co).</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"120 ","pages":"Article 101809"},"PeriodicalIF":3.2,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40399789","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":"Combining heteronuclear correlation NMR with spin-diffusion to detect relayed Cl–H–H and N–H–H proximities in molecular solids","authors":"Parth Raval ,&nbsp;Julien Trébosc ,&nbsp;Tomasz Pawlak ,&nbsp;Yusuke Nishiyama ,&nbsp;Steven P. Brown ,&nbsp;G.N. Manjunatha Reddy","doi":"10.1016/j.ssnmr.2022.101808","DOIUrl":"10.1016/j.ssnmr.2022.101808","url":null,"abstract":"<div><p>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 ¹H-X (X = ¹⁴N, ³⁵Cl) interactions. This experiment can be used to acquire 2D ¹H{X}-HMQC filtered ¹H–¹H correlation as well as 2D ¹H-X HMQC spectra. Powder forms of dopamine·HCl and <span>l</span>-histidine·HCl·H₂O 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·H₂O, 2D peaks associated with ¹⁴N–¹H–¹H and ³⁵Cl–¹H–¹H 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 ¹⁴N–¹H–¹H and ³⁵Cl–¹H–¹H 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.</p></div>","PeriodicalId":21937,"journal":{"name":"Solid state nuclear magnetic resonance","volume":"120 ","pages":"Article 101808"},"PeriodicalIF":3.2,"publicationDate":"2022-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0926204022000376/pdfft?md5=060bbed25bd8792da9bf6f8e36de193b&pid=1-s2.0-S0926204022000376-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"40555369","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}