Density Functional Calculation of the 2D Potential Surface and Deuterium Isotope Effect on13C Chemical Shifts in Picolinic AcidN-Oxide. Comparison with Experiment

2004 ◽  
Vol 126 (13) ◽  
pp. 4437-4443 ◽  
Author(s):  
Jernej Stare ◽  
Aneta Jezierska ◽  
Gabriela Ambrožič ◽  
Iztok J. Košir ◽  
Jurka Kidrič ◽  
...  
Keyword(s):  
Isotope Effect ◽  
Density Functional ◽  
Potential Surface ◽  
Chemical Shifts ◽  
Density Functional Calculation ◽  
Deuterium Isotope Effect ◽  
Comparison With Experiment

Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment

2012 ◽  
Vol 18 (39) ◽  
pp. 12372-12387 ◽  
Author(s):  
Judith M. Fonville ◽  
Marcel Swart ◽  
Zuzana Vokáčová ◽  
Vladimír Sychrovský ◽  
Judit E. Šponer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acids ◽  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Comparison With Experiment

Density-Functional Calculation of the183W and17O NMR Chemical Shifts for Large Polyoxotungstates

ChemInform ◽  
2006 ◽  
Vol 37 (20) ◽  
Author(s):  
Jose Gracia ◽  
Josep M. Poblet ◽  
Jochen Autschbach ◽  
Leonid P. Kazansky
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Calculation ◽  
Nmr Chemical Shifts

Studies Based on Deuterium Isotope Effect on13C Chemical Shifts

ChemInform ◽  
2005 ◽  
Vol 36 (3) ◽  
Author(s):  
T. Dziembowska ◽  
P. E. Hansen ◽  
Z. Rozwadowski
Keyword(s):  
Isotope Effect ◽  
Chemical Shifts ◽  
Deuterium Isotope Effect

Deuterium Isotope Effect on Shifts of 13C Magnetic Resonance Signals of Sugars: Signal Assignment Studies

1974 ◽  
Vol 52 (3) ◽  
pp. 458-461 ◽  
Author(s):  
Philip A. J. Gorin
Keyword(s):  
Magnetic Resonance ◽  
Isotope Effect ◽  
Chemical Shifts ◽  
Deuterium Isotope Effect ◽  
Signal Assignment

The 13C chemical shifts of nuclei in several sugars undergo an isotope effect 0 to −0.10 p.p.m when a proton in the β position is substituted by a deuteron. The effect may be used for signal assignments in crowded spectra if it is taken into account that lower values are observed for 13C nuclei which are attached to more electronegative groups. The β effect coupled with the elimination of the α-carbon signal have been used to assign signals in c.m.r. spectra of the α- and β-anomers of D-glucose, D-mannose, D-allose, and D-galactose.

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