Indirect relativistic bridge and substituent effects from the ‘heavy’ environment on the one-bond and two-bond13C1H spin-spin coupling constants

2015 ◽  
Vol 54 (1) ◽  
pp. 39-45 ◽  
Author(s):  
Irina L. Rusakova ◽  
Yury Yu. Rusakov ◽  
Leonid B. Krivdin
Keyword(s):  
Substituent Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
The One ◽  
Spin Spin Coupling

The Molecular Structure of Allenes and Ketenes, XIII Correlations of Carbon-Proton Spin-Spin Coupling Constants in Allenes with ab initio STO-3G Overlap Populations

1979 ◽  
Vol 34 (1) ◽  
pp. 118-120 ◽  
Author(s):  
Wolfgang Runge
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Substituent Effects ◽  
Proton Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Proton Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cl Atoms

Abstract It is shown that substituent effects on one-bond and long-range carbon-proton coupling constants in monosubstituted allenes parallel quantitatively ab initio STO-3G carbon 2s-hydrogen 1 s overlap populations, irrespectively of whether the substituents are bonded to the allenic skeleton via first-row (C, O) or second-row (Si, S, Cl) atoms.

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.

scholarly journals Assessing the One-Bond Cα–H Spin–Spin Coupling Constants in Proteins: Pros and Cons of Different Approaches

2020 ◽  
Vol 124 (5) ◽  
pp. 735-741
Author(s):  
Agustina Arroyuelo ◽  
Osvaldo A. Martin ◽  
Harold A. Scheraga ◽  
Jorge A. Vila
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Pros And Cons ◽  
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
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