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.

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 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

Determination of nitrogen chemical shift anisotropy from the second-order cross-term in 14N MAS NMR spectroscopy

2003 ◽  
Vol 377 (3-4) ◽  
pp. 426-432 ◽  
Author(s):  
Tania Giavani ◽  
Henrik Bildsøe ◽  
Jørgen Skibsted ◽  
Hans J. Jakobsen
Keyword(s):  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Chemical Shift Anisotropy ◽  
Second Order ◽  
Mas Nmr ◽  
Cross Term

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
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