journal
Journals Solid State Nuclear Magnetic R...

Solid State Nuclear Magnetic Resonance

https://read.qxmd.com/read/38471386/double-rotation-dor-nmr-spectroscopy-progress-and-perspectives
#1
REVIEW
David L Bryce
Double-rotation (DOR) solid-state NMR spectroscopy is a high-resolution technique developed in the late 1980s. Although multiple-quantum magic-angle spinning (MQMAS) became the most widely used high-resolution method for half-integer spin quadrupoles after 1995, development and application of DOR NMR to a variety of chemical and materials science problems has endured. This Trend article recapitulates the development of DOR NMR, discusses various applications, and describes possible future directions. The main technical limitations specific to DOR NMR are simply related to the size of the double rotor system...
March 6, 2024: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/38417233/carbon-detected-deuterium-solid-state-nmr-rotating-frame-relaxation-measurements-for-protein-methyl-groups-under-magic-angle-spinning
#2
JOURNAL ARTICLE
Liliya Vugmeyster, Dmitry Ostrovsky, Riqiang Fu
Deuterium rotating frame solid-state NMR relaxation measurements (2 H R1ρ ) are important tools in quantitative studies of molecular dynamics. We demonstrate how 2 H to 13 C cross-polarization (CP) approaches under 10-40 kHz magic angle spinning rates can be combined with the 2 H R1ρ blocks to allow for extension of deuterium rotating frame relaxation studies to methyl groups in biomolecules. This extension permits detection on the 13 C nuclei and, hence, for the achievement of site-specific resolution...
February 22, 2024: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/38422809/nmr-crystallography-of-amino-acids
#3
JOURNAL ARTICLE
Ema Chaloupecká, Václav Tyrpekl, Kateřina Bártová, Yusuke Nishiyama, Martin Dračínský
The development of NMR crystallography methods requires a reliable database of chemical shifts measured for systems with known crystal structure. We measured and assigned carbon and hydrogen chemical shifts of twenty solid natural amino acids of known polymorphic structure, meticulously determined using powder X-ray diffraction. We then correlated the experimental data with DFT-calculated isotropic shieldings. The small size of the unit cell of most amino acids allowed for advanced computations using various families of DFT functionals, including generalized gradient approximation (GGA), meta-GGA and hybrid DFT functionals...
February 19, 2024: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/38154437/development-of-in-situ-high-resolution-nmr-proof-of-principle-for-a-new-spinning-cylindrical-mini-pellet-approach-applied-to-a-lithium-ion-battery
#4
JOURNAL ARTICLE
Irshad Mohammad, Musa Ali Cambaz, Ago Samoson, Maximilian Fichtner, Raiker Witter
Solid-state nuclear magnetic resonance (ssNMR) spectroscopy is a powerful technique for characterizing the local structure and dynamics of battery and other materials. It has been widely used to investigate bulk electrode compounds, electrolytes, and interfaces. Beside common ex situ investigations, in situ and operando techniques have gained considerable importance for understanding the reaction mechanisms and cell degradation of electrochemical cells. Herein, we present the recent development of in situ magic angle spinning (MAS) NMR methodologies to study batteries with high spectral resolution, setting into context possible advances on this topic...
December 18, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/38056375/field-stepwise-swept-solid-state-127-i-nmr-of-1-4-diiodobenzene
#5
JOURNAL ARTICLE
Kazuhiko Yamada, Tatsuo Kaiho
Field-stepwise-swept solid-state 127 I NMR experiments of 1,4-diiodobenzene, C6 H4 I2 , applied to a Zeeman-perturbed NQR region, have been presented. A series of QCPMG measurements is performed at T = 90 K with resonant frequencies of 271 MHz in the range of magnetic fields from 2.5 T to zero with the interval of 12 mT. The spectral simulation, in which a numerical calculation involves the diagonalization of the combined Zeeman-quadrupolar Hamiltonian, provides quadrupole coupling constant (CQ ) = 1863(5) MHz and the asymmetry parameter (ηQ ) = 0...
December 2, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37639882/kinetics-of-1-h-%C3%A2-31-p-nmr-cross-polarization-and-dynamics-in-a-layered-crystalline-%C3%AE-sn-iv-phosphate
#6
JOURNAL ARTICLE
Vladimir I Bakhmutov, Douglas W Elliott, Hong-Cai Zhou
The proton-phosphorus (H-P) cross-polarization (CP) is effective in Sn(HPO4 )2 ·H2 O despite of the presence of paramagnetic ion impurities. Polarization constants TH-P and 1 H T1ρ times are measured in static Sn(HPO4 )2 ·H2 O by the kinetic variable-temperature H-P CP experiments. The temperature dependence of the 1 H T1ρ times is interpreted in terms of proton movements in the interlayer space occurring between the phosphate groups without participation of the water molecules. The process requires an activation energy of 8...
August 23, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37523891/corrigendum-to-implanted-ion-%C3%AE-nmr-a-new-probe-for-nanoscience-solid-state-nucl-magn-reson-68-69-2015-1-12
#7
W A MacFarlane
No abstract text is available yet for this article.
July 29, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37478704/remembering-shimon-vega-special-issue-on-solid-state-and-dnp-nmr
#8
EDITORIAL
G Goobes, P K Madhu, A Goldbourt
No abstract text is available yet for this article.
July 11, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37419044/high-resolution-solid-state-nmr-on-the-desktop
#9
JOURNAL ARTICLE
Ke Xu, Fettah Aldudak, Oliver Pecher, Marco Braun, Andreas Neuberger, Holger Foysi, Jörn Schmedt Auf der Günne
High-resolution low-field nuclear magnetic resonance (NMR) spectroscopy has found wide application for characterization of liquid compounds because of the low maintenance cost of modern permanent magnets. Solid-state NMR so far is limited to low-resolution measurements of static powders, because of the limited space available in this type of magnet. Magic-angle sample spinning and low-magnetic fields are an attractive combination to achieve high spectral resolution especially for paramagnetic solids. Here we show that magic angle spinning modules can be miniaturized using 3D printing techniques so that high-resolution solid-state NMR in permanent magnets becomes possible...
July 3, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37356188/solid-state-nmr-of-organic-molecules-characterising-solid-state-form
#10
EDITORIAL
Steven P Brown, Yongchao Su
No abstract text is available yet for this article.
June 16, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37329858/investigating-particle-size-effects-on-nmr-spectra-of-ions-diffusing-in-porous-carbons-through-a-mesoscopic-model
#11
JOURNAL ARTICLE
Anagha Sasikumar, Céline Merlet
Characterizing ion adsorption and diffusion in porous carbons is essential to understand the performance of such materials in a range of key technologies such as energy storage and capacitive deionisation. Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful technique to get insights in these systems thanks to its ability to distinguish between bulk and adsorbed species and to its sensitivity to dynamic phenomena. Nevertheless, a clear interpretation of the experimental results is sometimes rendered difficult by the various factors affecting NMR spectra...
June 12, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37301019/spin-diffusion-in-the-phosphorus-31-nmr-relaxation-in-a-layered-crystalline-%C3%AE-sn-iv-phosphate-contaminated-by-paramagnetic-impurities
#12
JOURNAL ARTICLE
Vladimir I Bakhmutov, Douglas W Elliott, Nattamai Bhuvanesh, Hong-Cai Zhou
The study of a layered crystalline Sn(IV) phosphate by solid-state NMR has demonstrated that the 31 P T1 relaxation of phosphate groups, dependent on spinning rate is completely controlled by the limited spin diffusion to paramagnetic ions found by EPR. The spin-diffusion constant, D(SD), was estimated as 2.04 10-14 cm2 s-1 . The conclusion was supported by the 31 P T1 time measurements in zirconium phosphate 1-1, also showing paramagnetic ions and in diamagnetic compound (NH4 )2 HPO4 .
June 5, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37216831/determination-of-the-mutual-orientation-between-proton-csa-tensors-mediated-through-band-selective-1-h-1-h-recoupling-under-fast-mas
#13
JOURNAL ARTICLE
Takeshi Kobayashi, Yusuke Nishiyama, Manoj Kumar Pandey
The mutual orientation of nuclear spin interaction tensors provides critical information on the conformation and arrangement of molecules in chemicals, materials, and biological systems at an atomic level. Proton is a ubiquitous and important element in a variety of substances, and its NMR is highly sensitive due to their virtually 100% natural abundance and large gyromagnetic ratio. Nevertheless, the measurement of mutual orientation between the 1 H CSA tensors has remained largely untouched in the past due to strong 1 H-1 H homonuclear interactions in a dense network of protons...
May 16, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37172429/cryogen-free-400%C3%A2-mhz-9-4-t-solid-state-mas-nmr-system-with-liquid-state-nmr-potential
#14
JOURNAL ARTICLE
Eugeny Kryukov, Alexander Karabanov, Denis Langlais, Dinu Iuga, Rupert Reckless, Jeremy Good
We show that the temporal magnetic field distortion generated by the Cold Head operation can be removed and high quality Solid-State Magic Angle Spinning NMR results can be obtained with a cryogen-free magnet. The compact design of the cryogen-free magnets allows for the probe to be inserted either from the bottom (as in most NMR systems) or, more conveniently, from the top. The magnetic field settling time can be made as short as an hour after a field ramp. Therefore, a single cryogen-free magnet can be used at different fixed fields...
May 4, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37060799/on-the-applicability-of-cosine-modulated-pulses-for-high-resolution-solid-state-nmr-of-quadrupolar-nuclei-with-spin-3-2
#15
JOURNAL ARTICLE
Akiko Sasaki, Julien Trébosc, Hiroki Nagashima, Jean-Paul Amoureux
In MQMAS-based high-resolution solid-state NMR experiments of half-integer spin quadrupolar nuclei, the high radiofrequency (RF) field requirement for the MQ excitation and conversion steps with two hard-pulses is often a sensitivity limiting factor in many practical applications. Recently, the use of two cosine-modulated (cos) low-power (lp) pulses, lasting one-rotor period each, was successfully introduced for efficient MQ excitation and conversion of spin-3/2 nuclei with a reduced RF amplitude. In this study, we extend our previous investigations of spin-3/2 nuclei to systems with higher spin values and discuss the applicability of coslp-MQ excitation and conversion in MQMAS and MQ-HETCOR experiments under slow and fast spinning conditions...
April 6, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/36989552/site-specific-protein-backbone-deuterium-2-h-%C3%AE-quadrupolar-patterns-by-proton-detected-quadruple-resonance-3d-2-h-%C3%AE-c-%C3%AE-nh-mas-nmr-spectroscopy
#16
JOURNAL ARTICLE
Ümit Akbey
A novel deuterium-excited and proton-detected quadruple-resonance three-dimensional (3D) 2 Hα cα NH MAS nuclear magnetic resonance (NMR) method is presented to obtain site-specific 2 Hα deuterium quadrupolar couplings from protein backbone, as an extension to the 2D version of the experiment reported earlier. Proton-detection results in high sensitivity compared to the heteronuclei detection methods. Utilizing four independent radiofrequency (RF) channels (quadruple-resonance), we managed to excite the 2 Hα , then transfer deuterium polarization to its attached Cα , followed by polarization transfers to the neighboring backbone nitrogen and then to the amide proton for detection...
March 21, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/36989551/indirectly-detected-satellite-transition-quadrupolar-nmr-via-progressive-saturation-of-the-proton-reservoir
#17
JOURNAL ARTICLE
Tamar Wolf, Anna Eden-Kossoy, Lucio Frydman
Static satellite-transitions (ST) NMR line shapes from half-integer quadrupolar nuclei could be very informative: they can deliver insight about local motions over a wide range of timescales, and can report on small changes in the local electronic environments as reflected by variations in the quadrupolar parameters. Satellite transitions, however, are typically "invisible" for half-integer quadrupolar nuclei due to their sheer breadth, leading to low signal-to-noise ratio -especially for unreceptive low-gamma or dilute quadrupolar nuclei...
March 15, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/36913847/selective-excitation-with-recoupling-pulse-schemes-uncover-properties-of-disordered-mineral-phases-in-bone-like-apatite-grown-with-bone-proteins
#18
JOURNAL ARTICLE
Irina Matlahov, Alexey Kulpanovich, Taly Iline-Vul, Merav Nadav-Tsubery, Gil Goobes
Bone construction has been under intensive scrutiny for many years using numerous techniques. Solid-state NMR spectroscopy helped unravel key characteristics of the mineral structure in bone owing to its capability of analyzing crystalline and disordered phases at high-resolution. This has invoked new questions regarding the roles of persistent disordered phases in structural integrity and mechanical function of mature bone as well as regarding regulation of early events in formation of apatite by bone proteins which interact intimately with the different mineral phases to exert biological control...
February 23, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/36796278/asynchronising-five-fold-symmetry-sequence-for-better-homonuclear-polarisation-transfer-in-magic-angle-spinning-solid-state-nmr
#19
JOURNAL ARTICLE
Vaishali Arunachalam, Kshama Sharma, Kaustubh R Mote, P K Madhu
Recoupling, decoupling, and multidimensional correlation experiments in magic-angle-spinning (MAS) solid-state NMR can be designed by exploiting the symmetry of internal spin interactions. One such scheme, namely, C52 1 , and its supercycled version SPC52 1 , notated as a five-fold symmetry sequence, is widely used for double-quantum dipole-dipole recoupling. Such schemes are generally rotor synchronised by design. We demonstrate an asynchronous implementation of the SPC52 1 sequence leading to higher double-quantum homonuclear polarisation transfer efficiency compared to the normal synchronous implementation...
February 11, 2023: Solid State Nuclear Magnetic Resonance
https://read.qxmd.com/read/37015155/theoretical-description-of-pulse-induced-resonances-in-the-homonuclear-pirate-experiment
#20
JOURNAL ARTICLE
Orr Simon Lusky, Matthias Ernst, Amir Goldbourt
Rotor-synchronous π pulses applied to protons (S) enhance homonuclear polarisation transfer between two spins (I) such as 13 C or 15 N as long as at least a single I-S heteronuclear dipolar-coupling interaction exists. The enhancement is maximum when the chemical-shift difference Δν between two spins equals an integer multiple, n, of the pulse-modulation frequency, which is half the rotor frequency νr . This condition, applied in the Pulse Induced Resonance with Angular dependent Total Enhancement (PIRATE) experiment, can be generalised for any spacing of the pulses k/νr such that Δν=nνr 2k ...
February 1, 2023: Solid State Nuclear Magnetic Resonance
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