scholarly journals 19F Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors

2018 ◽  
Vol 122 (23) ◽  
pp. 6148-6155 ◽  
Author(s):  
Manman Lu ◽  
Sucharita Sarkar ◽  
Mingzhang Wang ◽  
Jodi Kraus ◽  
Matthew Fritz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Accurate Determination ◽  
Density Functional Theory Calculations ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Functional Theory ◽  
Chemical Shift Tensors ◽  
Angle Spinning

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.

scholarly journals Determination of Anticancer Zn(II)–Rutin Complex Structures in Solution through Density Functional Theory Calculations of 1H NMR and UV–VIS Spectra

ACS Omega ◽  
2020 ◽  
Vol 5 (6) ◽  
pp. 3030-3042 ◽  
Author(s):  
Haroldo C. Da Silva ◽  
Leonardo A. De Souza ◽  
Hélio F. Dos Santos ◽  
Wagner B. De Almeida
Keyword(s):  
Density Functional Theory ◽  
1H Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Complex Structures ◽  
Functional Theory

scholarly journals Accurate Determination of Interstrand Distances and Alignment in Amyloid Fibrils by Magic Angle Spinning NMR

2010 ◽  
Vol 114 (42) ◽  
pp. 13555-13561 ◽  
Author(s):  
Marc A. Caporini ◽  
Vikram S. Bajaj ◽  
Mikhail Veshtort ◽  
Anthony Fitzpatrick ◽  
Cait E. MacPhee ◽  
...  
Keyword(s):  
Amyloid Fibrils ◽  
Accurate Determination ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Angle Spinning
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