23Na NMR Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts

1994 ◽  
Vol 98 (6) ◽  
pp. 1544-1551 ◽  
Author(s):  
Hubert Koller ◽  
Guenter Engelhardt ◽  
Arno P. M. Kentgens ◽  
Joachim Sauer
Keyword(s):  
Nmr Spectroscopy ◽  
Quadrupole Interaction ◽  
Chemical Shifts ◽  
Interaction Parameters ◽  
23Na Nmr

Progress in Structural Elucidation of Glasses by and 1B Satellite Transition NMR Spectroscopy

1995 ◽  
Vol 50 (4-5) ◽  
pp. 413-422 ◽  
Author(s):  
G. Kunath-Fandrei ◽  
D. Ehrt ◽  
C. Jäger
Keyword(s):  
Nmr Spectroscopy ◽  
Quadrupole Interaction ◽  
Chemical Shifts ◽  
Glass Structure ◽  
Structural Elucidation ◽  
Mas Nmr ◽  
Interaction Parameters ◽  
31P Mas Nmr ◽  
Satellite Transition

The structure of Na2O-Al2O3-B2O3 and Na2O-Al2O3-P2O5 glasses with 70 mole% B2O3 or P2O5 and varied Na/Al ratio is investigated using standard 31P MAS NMR and 27Al and UB Satellite Transition NMR spectroscopy. The role of the two network formers on the glass structure is discussed. For the AlOx units and BO3 and BO4 groups both chemical shifts and quadrupole interaction parameters including their distribution widths are reported. Besides this, the advantages of Satellite Transition spectroscopy are demonstrated both for 27A1 and 11B NMR

Comment on “45Sc Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts”

2011 ◽  
Vol 115 (35) ◽  
pp. 17621-17622 ◽  
Author(s):  
D. Richard ◽  
E. L. Muñoz ◽  
T. Butz ◽  
L. A. Errico ◽  
M. Rentería
Keyword(s):  
Quadrupole Interaction ◽  
Chemical Shifts ◽  
Interaction Parameters

45Sc Spectroscopy of Solids: Interpretation of Quadrupole Interaction Parameters and Chemical Shifts

2010 ◽  
Vol 114 (28) ◽  
pp. 12125-12132 ◽  
Author(s):  
María D. Alba ◽  
Pablo Chain ◽  
Pierre Florian ◽  
Dominique Massiot
Keyword(s):  
Quadrupole Interaction ◽  
Chemical Shifts ◽  
Interaction Parameters

scholarly journals Structure of Nanobody Nb23

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3567
Author(s):  
Mathias Percipalle ◽  
Yamanappa Hunashal ◽  
Jan Steyaert ◽  
Federico Fogolari ◽  
Gennaro Esposito
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Solution Structure ◽  
Chemical Shifts ◽  
Molecular Size ◽  
Side Chain ◽  
3D Nmr ◽  
Target Antigen ◽  
Internuclear Distances ◽  
2D And 3D

Background: Nanobodies, or VHHs, are derived from heavy chain-only antibodies (hcAbs) found in camelids. They overcome some of the inherent limitations of monoclonal antibodies (mAbs) and derivatives thereof, due to their smaller molecular size and higher stability, and thus present an alternative to mAbs for therapeutic use. Two nanobodies, Nb23 and Nb24, have been shown to similarly inhibit the self-aggregation of very amyloidogenic variants of β2-microglobulin. Here, the structure of Nb23 was modeled with the Chemical-Shift (CS)-Rosetta server using chemical shift assignments from nuclear magnetic resonance (NMR) spectroscopy experiments, and used as prior knowledge in PONDEROSA restrained modeling based on experimentally assessed internuclear distances. Further validation was comparatively obtained with the results of molecular dynamics trajectories calculated from the resulting best energy-minimized Nb23 conformers. Methods: 2D and 3D NMR spectroscopy experiments were carried out to determine the assignment of the backbone and side chain hydrogen, nitrogen and carbon resonances to extract chemical shifts and interproton separations for restrained modeling. Results: The solution structure of isolated Nb23 nanobody was determined. Conclusions: The structural analysis indicated that isolated Nb23 has a dynamic CDR3 loop distributed over different orientations with respect to Nb24, which could determine differences in target antigen affinity or complex lability.

scholarly journals Resolving Entangled JH-H-Coupling Patterns for Steroidal Structure Determinations by NMR Spectroscopy

Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2643
Author(s):  
Danni Wu ◽  
Kathleen Joyce Carillo ◽  
Jiun-Jie Shie ◽  
Steve S.-F. Yu ◽  
Der-Lii M. Tzou
Keyword(s):  
Nmr Spectroscopy ◽  
1H Nmr Spectroscopy ◽  
Chemical Shifts ◽  
Atomic Level ◽  
Molecular Structures ◽  
Naturally Occurring ◽  
Structure Determinations ◽  
Ligand Interactions ◽  
Synthetic Steroids ◽  
The Individual

For decades, high-resolution 1H NMR spectroscopy has been routinely utilized to analyze both naturally occurring steroid hormones and synthetic steroids, which play important roles in regulating physiological functions in humans. Because the 1H signals are inevitably superimposed and entangled with various JH–H splitting patterns, such that the individual 1H chemical shift and associated JH–H coupling identities are hardly resolved. Given this, applications of thess information for elucidating steroidal molecular structures and steroid/ligand interactions at the atomic level were largely restricted. To overcome, we devoted to unraveling the entangled JH–H splitting patterns of two similar steroidal compounds having fully unsaturated protons, i.e., androstanolone and epiandrosterone (denoted as 1 and 2, respectively), in which only hydroxyl and ketone substituents attached to C3 and C17 were interchanged. Here we demonstrated that the JH–H values deduced from 1 and 2 are universal and applicable to other steroids, such as testosterone, 3β, 21-dihydroxygregna-5-en-20-one, prednisolone, and estradiol. On the other hand, the 1H chemical shifts may deviate substantially from sample to sample. In this communication, we propose a simple but novel scheme for resolving the complicate JH–H splitting patterns and 1H chemical shifts, aiming for steroidal structure determinations.

Reversal of order of chemical shifts. Differential solvent effects in the hydrogen shifts of toluene,m-xylene ando-xylene as determined by 320 MHz tritium NMR spectroscopy

1984 ◽  
Vol 22 (10) ◽  
pp. 665-667 ◽  
Author(s):  
Mervyn A. Long ◽  
John K. Saunders ◽  
Philip G. Williams ◽  
Allan L. Odell ◽  
R. Wayne Martin
Keyword(s):  
Nmr Spectroscopy ◽  
Solvent Effects ◽  
Chemical Shifts ◽  
Tritium Nmr ◽  
Hydrogen Shifts

Solid-state 23Na NMR spectroscopy studies of ordered and disordered cellulose nanocrystal films

2019 ◽  
Vol 97 ◽  
pp. 31-39 ◽  
Author(s):  
Ryutaro Ohashi ◽  
Carl A. Michal ◽  
Wadood Y. Hamad ◽  
Thanh-Dinh Nguyen ◽  
Motohiro Mizuno ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Cellulose Nanocrystal ◽  
Nanocrystal Films ◽  
Spectroscopy Studies ◽  
23Na Nmr

27Al-MAS-NMR-Untersuchungen des thermischen Abbaus von NH4Al(SO4)2·12H2O / 27Al-MAS-NMR Studies on the Thermolysis of NH4Al(SO4)2· 12H2O

1991 ◽  
Vol 46 (11) ◽  
pp. 1515-1518 ◽  
Author(s):  
Gerhard Wegner ◽  
Gert Blumenthal ◽  
Dirk Müller ◽  
Dirk-Henning Menz ◽  
Antje Schmalstieg
Keyword(s):  
Nmr Spectroscopy ◽  
Structural Changes ◽  
Chemical Shifts ◽  
Mas Nmr ◽  
Nmr Studies ◽  
High Stage ◽  
27Al Mas Nmr ◽  
High Resolution Nmr ◽  
First Time

Products of the thermolysis of NH4Al-alum were prepared under dried air and characterized by X-ray powder diffraction, thermogravimetry, and for the first time by solid-state 27Al-MAS-NMR spectroscopy. It was found, that high resolution NMR spectroscopy is applicable to follow up the thermal decomposition and to indicate even minor structural changes. 27Al-MAS-NMR spectra show peaks with characteristic chemical shifts for octahedral Al-units up to a high stage of thermolysis. During the decomposition of Al2(SO4)3 to γ-Al2O3 we again observed three-peak spectra with the specific signal at ≈ 35 ppm for penta-coordinated Al ions as recently proved for the thermolysis of AlCl3 · 6 H2O.

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