The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra

2014 ◽  
Vol 608 ◽  
pp. 334-339 ◽  
Author(s):  
Jiří Czernek ◽  
Jiří Brus
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Two Dimensional ◽  
Heteronuclear Correlation

Two-dimensional solid-state NMR studies of crystalline poly(ethylene oxide): Conformations and chemical shifts

Polymer ◽  
2005 ◽  
Vol 46 (25) ◽  
pp. 11737-11743 ◽  
Author(s):  
D.J. Harris ◽  
T.J. Bonagamba ◽  
M. Hong ◽  
K. Schmidt-Rohr
Keyword(s):  
Solid State ◽  
Ethylene Oxide ◽  
Solid State Nmr ◽  
Chemical Shifts ◽  
Two Dimensional ◽  
Nmr Studies ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene

Assigning solid-state NMR spectra of aligned proteins using isotropic chemical shifts

2006 ◽  
Vol 183 (2) ◽  
pp. 329-332 ◽  
Author(s):  
Anna A. De Angelis ◽  
Stanley C. Howell ◽  
Stanley J. Opella
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Isotropic Chemical Shifts

Modelling one- and two-dimensional solid-state NMR spectra

2001 ◽  
Vol 40 (1) ◽  
pp. 70-76 ◽  
Author(s):  
Dominique Massiot ◽  
Franck Fayon ◽  
Mickael Capron ◽  
Ian King ◽  
Stéphanie Le Calvé ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Two Dimensional

13C MAS NMR and 1H-29Si and 1H-13C heteronuclear correlation study of model xylooligosaccharides

1987 ◽  
Vol 52 (10) ◽  
pp. 2460-2473 ◽  
Author(s):  
Jan Schraml ◽  
Eva Petráková ◽  
Ján Hirsch ◽  
Jan Čermák ◽  
Václav Chvalovský ◽  
...  
Keyword(s):  
Nmr Spectra ◽  
Chemical Shifts ◽  
Parent Compound ◽  
Correlation Study ◽  
Mas Nmr ◽  
Positional Isomers ◽  
Two Dimensional ◽  
Oh Groups ◽  
Heteronuclear Correlation

Anomer structures of crystalline D-xylopyranose, all positional isomers of β-D-xylopyranosyl-D-xylopyranose and 2,4-di-β-D-xylopyranosyl-D-xylopyranose were determined by 13C MAS NMR spectroscopy. The saccharides were pertrimethylsilylated by different methods yielding different ratios of pertrimethylsilylated anomers. The NMR spectra (1H, 13C, and 29Si) were assigned by two-dimensional chemical shift correlations. In the anomeric mixtures complete overlap in parts of proton spectra is frequent. In such a case, samples with different anomer ratios considerably facilitate assignment of both 13C and 29Si NMR lines. In analytical applications, however, that method of trimethylsilylation must be chosen which does not allow anomerization prior to silylation. 29Si NMR spectra furnish correct number of OH groups present in the parent compound prior to silylation. Assigned silicon chemical shifts can be used for determination of the sites of glycosidation in oligosaccharides. Glycosidic carbon atoms are considerably shielded after pertrimethylsilylation.

Obtaining accurate chemical shifts for all magnetic nuclei (1H, 13C, 17O, and 27Al) in tris(2,4-pentanedionato-O,O′)aluminium(III) — A solid-state NMR case study

2011 ◽  
Vol 89 (9) ◽  
pp. 1087-1094 ◽  
Author(s):  
Alan Wong ◽  
Mark E. Smith ◽  
Victor Terskikh ◽  
Gang Wu
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Dft Method ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Multiple Quantum ◽  
Isotropic Chemical Shifts

We report a complete set of high-resolution solid-state NMR spectra for all magnetic nuclei (1H, 13C, 17O, and 27Al) in the α-form of tris(2,4-pentanedionato-O,O′)aluminium(III), α-Al(acac)3. These high-resolution NMR spectra were obtained by using a host of solid-state NMR techniques: standard cross-polarization under the magic-angle spinning (CPMAS) method for 13C, 1-D homonuclear decoupling using the windowed DUMBO sequence for 1H, double-rotation (DOR) for 17O and 27Al, and multiple-quantum MAS for 27Al. Some experiments were performed at multiple magnetic fields. We show that the isotropic chemical shifts obtained for 1H, 13C, 17O, and 27Al nuclei in α-Al(acac)3 are highly resolved and accurate, regardless of the nature of the targeted nuclear spins (i.e., spin-1/2 or quadrupolar) and, as such, can be treated equally in comparison with computational chemical shifts obtained from a gauge-including projector-augmented wave (GIPAW) plane-wave pseudopotential DFT method.

ChemInform Abstract: Modeling One- and Two-Dimensional Solid-State NMR Spectra.

ChemInform ◽  
2010 ◽  
Vol 33 (20) ◽  
pp. no-no
Author(s):  
Dominique Massiot ◽  
Franck Fayon ◽  
Mickael Capron ◽  
Ian King ◽  
Stephanie Le Calve ◽  
...  
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Two Dimensional
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