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

Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines

2011 ◽  
Vol 115 (12) ◽  
pp. 3208-3215 ◽  
Author(s):  
Saif Ullah ◽  
Takayoshi Ishimoto ◽  
Mike P. Williamson ◽  
Poul Erik Hansen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Deuterium Isotope Effects

The influence of charge on nuclear magnetic resonance isotope effects

1987 ◽  
Vol 65 (12) ◽  
pp. 2707-2712 ◽  
Author(s):  
Roderick E. Wasylishen ◽  
Neil Burford
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Isotope Effects ◽  
Heavy Atom ◽  
Coupling Constants ◽  
Molecular Orbital Calculations ◽  
Isoelectronic Series ◽  
Deuterium Isotope Effects ◽  
Charged Ions ◽  
Nuclear Magnetic

Deuterium isotope effects on the 31P shielding constants and spin–spin coupling constants in the isoelectronic series, PH2−, PH3, PH4+, are examined. Also, deuterium isotope effects on the nuclear magnetic resonance parameters of SnH3− are examined and compared with our earlier results on SnH4 and SnH3+. The experimental results are analyzed using the models of Jameson and Osten. In each isoelectronic series it is found that the isotope effects on the heavy atom chemical shifts are largest for the negatively charged ions and essentially zero for the positively charged ions, as predicted by recent molecular orbital calculations. The primary isotope effects on J(A,H) are positive for all species containing lone-pair electrons, otherwise Δp1J(A,H) is negative. The primary and secondary isotope effects on J(Sn,H) in the SnH3− ion are the largest reported to date.

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