Determination of the nitrogen-15 and carbon-13 chemical shift tensors of L-[13C]alanyl-L-[15N]alanine from the dipole-coupled powder patterns

1987 ◽  
Vol 109 (20) ◽  
pp. 5966-5969 ◽  
Author(s):  
C. J. Hartzell ◽  
M. Whitfield ◽  
T. Oas ◽  
G. Drobny
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Tensors

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.

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 the31P and207Pb Chemical Shift Tensors in Pyromorphite, Pb5(PO4)3Cl, by Single-Crystal NMR Measurements and DFT Calculations

2017 ◽  
Vol 643 (21) ◽  
pp. 1635-1641 ◽  
Author(s):  
Otto E. O. Zeman ◽  
Igor L. Moudrakovski ◽  
Constantin Hoch ◽  
Rupert Hochleitner ◽  
Wolfgang W. Schmahl ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Dft Calculations ◽  
Single Crystal ◽  
Chemical Shift Tensors

Determination of 207Pb2+ chemical shift tensors from precise powder lineshape analysis

1996 ◽  
Vol 6 (3) ◽  
pp. 241-250 ◽  
Author(s):  
Günther Neue ◽  
Cecil Dybowski ◽  
Matthew L. Smith ◽  
Mark A. Hepp ◽  
Dale L. Perry
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Tensors ◽  
Lineshape Analysis

Determination of the 13C chemical-shift tensors in a single crystal of methyl α-d-glucopyranoside.

1987 ◽  
Vol 165 (2) ◽  
pp. 161-171 ◽  
Author(s):  
Devulapalli L. Sastry ◽  
Kiyonori Takegoshi ◽  
Charles A. McDowell
Keyword(s):  
Chemical Shift ◽  
Single Crystal ◽  
Chemical Shift Tensors ◽  
13C Chemical Shift

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.

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