Non empirical quantum mechanical calculations of the1H,13C,15N and17O magnetic shielding constants and of the spin-spin coupling constants in formamide, hydrated formamide and N-methylformamide

1981 ◽  
Vol 59 (1) ◽  
pp. 55-69 ◽  
Author(s):  
Fernando Ribas Prado ◽  
Claude Giessner-Prettre ◽  
Alberte Pullman ◽  
James F. Hinton ◽  
Dennis Harpool ◽  
...  
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Quantum Mechanical ◽  
Magnetic Shielding ◽  
Quantum Mechanical Calculations ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Chemical Shifts and Coupling Constants in Copper (I)-Compounds by 63Cu and 65Cu FT-NMR Studies

1978 ◽  
Vol 33 (9) ◽  
pp. 1021-1024
Author(s):  
O. Lutz ◽  
H. Oehler ◽  
P. Kroneck
Keyword(s):  
Isotope Effect ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Magnetic Shielding ◽  
Nmr Studies ◽  
Nmr Chemical Shifts ◽  
Shielding Constants ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Using 63Cu and 65Cu FT NMR, chemical shifts and large indirect spin-spin-coupling constants with phosphorus were measured in dissolved copper (I) compounds. The nuclear magnetic shielding constants derived from the chemical shifts were given in the atomic reference scale. No isotope effect for spin-spin-coupling constants was found.

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.

scholarly journals Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations

2021 ◽  
Vol 140 (3) ◽  
Author(s):  
Katarzyna Jakubowska ◽  
Magdalena Pecul
Keyword(s):  
Density Functional ◽  
Relativistic Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Shielding Constants ◽  
Nuclear Shielding ◽  
Magnetic Resonance Parameters ◽  
Internuclear Distances ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

AbstractThe potential energy curves and the NMR properties: nuclear spin–spin coupling constants and nuclear shielding constants have been calculated for Zn2, Cd2 and Hg2 dimers using density functional theory. The calculations have been carried out using the relativistic four-component Dirac–Coulomb Hamiltonian, and, in the case of energy curves, also relativistic effective core potentials. In case of NMR parameters, the relativistic effects turned out to be critically important even for the lightest dimer, Zn2. The importance of the spin–orbit coupling depends on the internuclear distance: these effects tend to be significant for short internuclear distances.

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