Determination of the orientation of 29 Si chemical shift tensors using rotorsynchronized MAS NMR of single crystals: forsterite (Mg 2 SiO 4 )

1998 ◽  
Vol 26 (1) ◽  
pp. 55-62 ◽  
Author(s):  
G. H. Kunath-Fandrei ◽  
L. Kelbauskas ◽  
D. Döring ◽  
H. Rager ◽  
C. Jäger
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Mas Nmr ◽  
Chemical Shift Tensors

scholarly journals Determination of accurate backbone chemical shift tensors in microcrystalline proteins by integrating MAS NMR and QM/MM

2018 ◽  
Vol 20 (14) ◽  
pp. 9543-9553 ◽  
Author(s):  
Matthew Fritz ◽  
Caitlin M. Quinn ◽  
Mingzhang Wang ◽  
Guangjin Hou ◽  
Xingyu Lu ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Mas Nmr ◽  
Chemical Shift Tensors ◽  
Backbone Chemical Shift ◽  
Microcrystalline Proteins

Experimental-NMR and calculated-QM/MM 13Cα and 15NH chemical-shift tensors are presented for microcrystalline OAA; factors determining the calculation accuracy are discussed.

scholarly journals Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples

2021 ◽  
Vol 2 (2) ◽  
pp. 589-606
Author(s):  
Günter Hempel ◽  
Paul Sotta ◽  
Didier R. Long ◽  
Kay Saalwächter
Keyword(s):  
Chemical Shift ◽  
Magic Angle Spinning ◽  
Parameter Determination ◽  
Magic Angle ◽  
Chemical Shift Tensors ◽  
Line Shapes ◽  
Fitting Procedure ◽  
The Common ◽  
Angle Spinning

Abstract. Chemical shift tensors in 13C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in 13C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate.

Phosphorus-31 chemical shift tensors of phosphinidene ligands in ruthenium carbonyl cluster compounds: A 31P single-crystal and CP/MAS-NMR study

1995 ◽  
Vol 117 (26) ◽  
pp. 6961-6969 ◽  
Author(s):  
Klaus Eichele ◽  
Roderick E. Wasylishen ◽  
John F. Corrigan ◽  
Nicholas J. Taylor ◽  
Arthur J. Carty
Keyword(s):  
Chemical Shift ◽  
Single Crystal ◽  
Mas Nmr ◽  
Cluster Compounds ◽  
Carbonyl Cluster ◽  
Chemical Shift Tensors ◽  
Nmr Study ◽  
Ruthenium Carbonyl ◽  
Cp Mas Nmr

Analyzing and Assigning Carbon-13 Chemical-Shift Tensors in α-L-Rhamnose Monohydrate Single Crystals

1996 ◽  
Vol 120 (2) ◽  
pp. 242-248 ◽  
Author(s):  
Fang Liu ◽  
Cu G. Phung ◽  
D.W. Alderman ◽  
David M. Grant
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Chemical Shift Tensors

13 C chemical shift tensors in organic single crystals

1981 ◽  
Vol 299 (1452) ◽  
pp. 629-641 ◽  
Keyword(s):  
Chemical Shift ◽  
Single Crystals ◽  
Aromatic Ring ◽  
Chemical Shift Tensors

It is described how 13 C chemical shift tensors can be determined from proton enhanced 13 C n.m.r. experiments on single crystals. 13 C chemical shift tensors of aromatic ring carbons, carbonyl carbons, carboxyl carbons and methyl carbons are discussed and compared for groups of related molecules.

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