First example of the correlated calculation of the one-bond tellurium-carbon spin-spin coupling constants: Relativistic effects, vibrational corrections, and solvent effects

2016 ◽  
Vol 37 (15) ◽  
pp. 1367-1372 ◽  
Author(s):  
Irina L. Rusakova ◽  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin
Keyword(s):  
Solvent Effects ◽  
Relativistic Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
The One ◽  
Spin Spin Coupling

Relativistic effects in the one-bond spin-spin coupling constants involving selenium

2014 ◽  
Vol 52 (9) ◽  
pp. 500-510 ◽  
Author(s):  
Irina L. Rusakova ◽  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin
Keyword(s):  
Relativistic Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
The One ◽  
Spin Spin Coupling

scholarly journals Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

2003 ◽  
Vol 4 (3) ◽  
pp. 119-134 ◽  
Author(s):  
Kenneth Ruud ◽  
Luca Frediani ◽  
Roberto Cammi ◽  
Benedetta Mennucci
Keyword(s):  
Solvent Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

scholarly journals An efficient DFT method of predicting the one-, two- and three-bond indirect spin–spin coupling constants involving a fluorine nucleus in fluoroalkanes

RSC Advances ◽  
2016 ◽  
Vol 6 (86) ◽  
pp. 82783-82792 ◽  
Author(s):  
Adam Gryff-Keller ◽  
Przemysław Szczeciński
Keyword(s):  
Nuclear Spin ◽  
Dft Method ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Fluorine Nucleus ◽  
Spin Coupling Constants ◽  
Experimental Values ◽  
The One ◽  
Spin Spin Coupling

The values of the indirect nuclear spin–spin coupling constants for a series of aliphatic fluorocompounds have been calculated using DFT-based methods and compared with the experimental values of these parameters.

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