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 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 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

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

scholarly journals Determination of the Full 207Pb Chemical Shift Tensor of Anglesite, PbSO4, and Correlation of the Isotropic Shift to Lead–Oxygen Distance in Natural Minerals

Crystals ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 43 ◽  
Author(s):  
Otto Zeman ◽  
Jennifer Steinadler ◽  
Rupert Hochleitner ◽  
Thomas Bräuniger
Keyword(s):  
Chemical Shift ◽  
Single Crystal ◽  
Polycrystalline Sample ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Isotropic Chemical Shift ◽  
Natural Minerals ◽  
Angle Spinning ◽  
Data Acquisition And Processing

The full 207 Pb chemical shift (CS) tensor of lead in the mineral anglesite, PbSO 4 , was determined from orientation-dependent nuclear magnetic resonance (NMR) spectra of a large natural single crystal, using a global fit over two rotation patterns. The resulting tensor is characterised by the reduced anisotropy Δ δ = ( - 327 ± 4 ) ppm, asymmetry η C S = 0 . 529 ± 0 . 002 , and δ i s o = ( - 3615 ± 3 ) ppm, with the isotropic chemical shift δ i s o also verified by magic-angle spinning NMR on a polycrystalline sample. The initially unknown orientation of the mounted single crystal was included in the global data fit as well, thus obtaining it from NMR data only. By use of internal crystal symmetries, the amount of data acquisition and processing for determination of the CS tensor and crystal orientation was reduced. Furthermore, a linear correlation between the 207 Pb isotropic chemical shift and the shortest Pb–O distance in the co-ordination sphere of Pb 2 + solely surrounded by oxygen has been established for a large database of lead-bearing natural minerals.

Carbon-13 chemical-shift tensors in single-crystal methoxybenzenes

1988 ◽  
Vol 84 (11) ◽  
pp. 3673 ◽  
Author(s):  
Carl M. Carter ◽  
Julio C. Facelli ◽  
D. W. Alderman ◽  
David M. Grant ◽  
N. Kent Dalley ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Single Crystal ◽  
Chemical Shift Tensors
Sign in / Sign up

Export Citation Format

Share Document