A theoretical ab initio and experimental NMR study of the secondary one-bond isotope effect on the nuclear magnetic shielding of carbon dioxide and carbon disulfide

1991 ◽  
Vol 92 (1) ◽  
pp. 170-174 ◽  
Author(s):  
YrjÖ Hiltunen
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Isotope Effect ◽  
Carbon Disulfide ◽  
Magnetic Shielding ◽  
Nmr Study ◽  
Nuclear Magnetic

scholarly journals Ab Initio Calculations of Deuterium Isotope Effects on Hydrogen and Nitrogen Nuclear Magnetic Shielding in the Hydrated Ammonium Ion.

1992 ◽  
Vol 46 ◽  
pp. 1065-1071 ◽  
Author(s):  
Marianne Munch ◽  
Aage E. Hansen ◽  
Poul Erik Hansen ◽  
Thomas D. Bouman ◽  
Frits Abildgaard ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Isotope Effects ◽  
Ammonium Ion ◽  
Magnetic Shielding ◽  
Deuterium Isotope Effects ◽  
Nuclear Magnetic

scholarly journals Recent Advances in Theoretical and Physical Aspects of NMR Chemical Shifts

KIMIKA ◽  
2015 ◽  
Vol 26 (2) ◽  
pp. 1-30 ◽  
Author(s):  
Angel C. De Dios ◽  
Cynthia Juan Jameson
Keyword(s):  
Ab Initio ◽  
Relativistic Theory ◽  
Chemical Shifts ◽  
Open Shell ◽  
Magnetic Shielding ◽  
Theoretical Treatment ◽  
Rotation Tensor ◽  
Nuclear Shielding ◽  
Shielding Tensor ◽  
Nuclear Magnetic

In the first part of this review, theoretical aspects of nuclear magnetic shielding include (a) general theory, for example, newly developed approaches in relativistic theory of nuclear shielding, the relation between the spin-rotation tensor and shielding in relativistic theory, ab initio methods for treating open shell systems and a complete theory of chemical shifts in paramagnetic systems, the link between the definitions of the elusive concepts aromaticity and anti-aromaticity and the magnetic properties: the magnetizability tensor and the nuclear magnetic shielding tensor via delocalized electron currents and electron current maps, (b) ab initio and DFT calculations, both relativistic and non-relativistic, for various nuclei in various molecular systems using various levels of theoretical treatment. Physical aspects include (a) anisotropy of the shielding tensor, usually from solid state measurements, and calculations to support these, (b) shielding surfaces and rovibrational averaging, paying special attention to the sensitive relationship between shielding and bond angles or torsion angles that makes shielding such a powerful tool for structural/conformational determination in macromolecules, (c) chemical shifts that arise from isotopic substitution of NMR nucleus or neighboring nuclei, (d) intermolecular effects on nuclear shielding, and (e) absolute shielding scales.

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