Paramagnetic Perturbation of the19F NMR Chemical Shift in Fluorinated Cysteine by O2: A Theoretical Study

2009 ◽  
Vol 113 (31) ◽  
pp. 10916-10922 ◽  
Author(s):  
Xin Li ◽  
Zilvinas Rinkevicius ◽  
Yaoquan Tu ◽  
He Tian ◽  
Hans Ågren
Keyword(s):  
Chemical Shift ◽  
Theoretical Study ◽  
Nmr Chemical Shift

scholarly journals Theoretical study of the NMR chemical shift of Xe in supercritical condition

2018 ◽  
Vol 24 (3) ◽  
Author(s):  
Evanildo G. Lacerda ◽  
Stephan P. A. Sauer ◽  
Kurt V. Mikkelsen ◽  
Kaline Coutinho ◽  
Sylvio Canuto
Keyword(s):  
Chemical Shift ◽  
Theoretical Study ◽  
Supercritical Condition ◽  
Nmr Chemical Shift

scholarly journals Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

2019 ◽  
Vol 48 (23) ◽  
pp. 8076-8083 ◽  
Author(s):  
Abril C. Castro ◽  
Heike Fliegl ◽  
Michele Cascella ◽  
Trygve Helgaker ◽  
Michal Repisky ◽  
...  
Keyword(s):  
Chemical Shift ◽  
31P Nmr ◽  
Theoretical Study ◽  
Nmr Chemical Shift ◽  
Spectral Simulations

We report a combined experimental–theoretical study on the 31P NMR chemical shift for a number of trans-platinum(ii) complexes.

1H chemical shift differences of Prelog–Djerassi lactone derivatives: DFT and NMR conformational studies

2015 ◽  
Vol 13 (7) ◽  
pp. 2140-2145 ◽  
Author(s):  
Túlio J. Aímola ◽  
Dimas J. P. Lima ◽  
Luiz C. Dias ◽  
Cláudio F. Tormena ◽  
Marco A. B. Ferreira
Keyword(s):  
Chemical Shift ◽  
Theoretical Study ◽  
Nmr Chemical Shift ◽  
Conformational Studies ◽  
H Nmr ◽  
Conformational Preferences ◽  
Relative Stereochemistry

This work reports an experimental and theoretical study of the conformational preferences of several Prelog–Djerassi lactone derivatives, to elucidate the1H NMR chemical shift differences in the lactonic core that are associated with the relative stereochemistry of these derivatives.

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