A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides

2012 ◽  
Vol 137 (1) ◽  
pp. 014311 ◽  
Author(s):  
Artur Wodyński ◽  
Michal Repiský ◽  
Magdalena Pecul
Keyword(s):  
Transition Metal ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Metal Cyanides ◽  
Two Component ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Deuterium isotope effects on the 119Sn shielding constants and spin–spin coupling constants in stannane and the stannonium cation

1987 ◽  
Vol 65 (7) ◽  
pp. 1469-1473 ◽  
Author(s):  
Kevin L. Leighton ◽  
Roderick E. Wasylishen
Keyword(s):  
Isotope Effect ◽  
Isotope Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Chemical Shielding ◽  
Equilibrium Bond Length ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Deuterium Isotope Effects ◽  
Spin Spin Coupling

Deuterium induced isotope effects on the 119Sn chemical shielding constants have been measured for stannane and the stannonium cation; they are found to be approximately −0.403 ppm/D and −0.05 ppm/D respectively. The 119Sn shifts in the series SnDnH4−n (n ≤ 4) deviate from additivity as predicted by Jameson and Osten. The primary and secondary isotope effects on Sn–H spin–spin coupling for stannane were obtained and are −2.8 Hz and −1.7 Hz respectively. The primary isotope effect for Sn–H spin–spin coupling for the stannonium cation was found to be −11.6 ± 7 Hz; an accurate value for the secondary isotope effect on the spin–spin coupling could not be obtained. The derivative of the 119Sn shielding constant and J (Sn,H) with respect to extensions in the equilibrium bond length have been calculated for stannane.

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