Revealing the specific solute–solvent interactions via the measurements of the NMR spin–spin coupling constants

2015 ◽  
Vol 1083 ◽  
pp. 175-178 ◽  
Author(s):  
Astghik A. Shahkhatuni ◽  
Aleksan G. Shahkhatuni ◽  
Nune S. Minasyan ◽  
Henry A. Panosyan ◽  
Aleksandr B. Sahakyan
Keyword(s):  
Coupling Constants ◽  
Spin Coupling ◽  
Solvent Interactions ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Solvent-induced changes in 2J(H, F) for fluoroform via van der Waals interactions. Non-contact contributions to spin–spin coupling constants involving a proton?

1979 ◽  
Vol 57 (14) ◽  
pp. 1877-1880 ◽  
Author(s):  
Ted Schaefer ◽  
Harold M. Hutton ◽  
Salman R. Salman
Keyword(s):  
Van Der Waals ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Van Der Waals Interactions ◽  
Spin Orbital ◽  
Orbital Contribution ◽  
Solvent Interactions ◽  
Spin Coupling Constants ◽  
Induced Changes ◽  
Spin Spin Coupling

The spin–spin coupling between the proton and the fluorine nuclei, 2J, in fluoroform varies by 1% in a range of solvents. It is argued that 2J decreases algebraically as the van der Waals solute–solvent interactions increase in magnitude. Such a decrease is also observed for coupling constants which likely contain a substantial positive orbital contribution. If the van der Waals interactions perturb the spin–orbital term in J, then 2J in fluoroform may well contain orbital contributions, as recently calculated for 2J in methyl fluoride. In that event, the large discrepancies between observed 2J(H,F) values and those calculated by semiempirical theories of the contact term may be partially attributed to the neglect of orbital terms.

Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

1997 ◽  
Vol 91 (5) ◽  
pp. 897-907 ◽  
Author(s):  
SHEELA KIRPEKAR ◽  
THOMAS ENEVOLDSEN ◽  
JENS ODDERSHEDE ◽  
WILLIAM RAYNES
Keyword(s):  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

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