Electron Correlation and the Nuclear Spin–Spin Coupling Constant. II. The Generalized Product Approximation with Intergroup Configuration Interaction

1968 ◽  
Vol 49 (5) ◽  
pp. 2145-2153 ◽  
Author(s):  
Michael Barfield
Keyword(s):  
Configuration Interaction ◽  
Electron Correlation ◽  
Nuclear Spin ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Spin Coupling

The proximate spin–spin coupling, 5J(F,CH3), as a quantitative conformational indicator in alkylfluorobenzenes and related compounds

1986 ◽  
Vol 64 (8) ◽  
pp. 1602-1606 ◽  
Author(s):  
Ted Schaefer ◽  
Rudy Sebastian ◽  
Glenn H. Penner ◽  
S. R. Salman
Keyword(s):  
Nuclear Spin ◽  
Spin Coupling ◽  
Torsional Angle ◽  
Rotational Behaviour ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Spin Coupling ◽  
Torsional Potentials ◽  
Derivatives Of ◽  
Related Compounds

The through-space or proximate nuclear spin–spin coupling constant, 5J(F,CH3) = 5J, between methyl protons and ring fluorine nuclei in alkylfluorobenzenes is postulated as [Formula: see text] θ being the torsional angle for the [Formula: see text] bond. A and B are obtained from the known internal rotational behaviour in 2,6-difluoroethylbenzene and the corresponding cumene derivative. The parameterization is tested on the observed 5J in derivatives of 2,4,6-tri-tert-butyl- and 2,4,6-tri-isopropyl-fluorobenzene, in 2-chloro-6-fluoroisopropylbenzene, 2,6-difluoro-α-methylstyrene, and N-methyl-8-fluoroquinolinium halides. A prediction is made for 5J in 2,6-difluoro-tert-butylbenzene. It appears that the present parameterization allows the derivation of approximate torsional potentials from proximate couplings, for example in α,α-dimethyl-2,6-difluorobenzyl alcohol.

Nuclear spin-spin coupling constant of hydrogen molecule with deuterium (HD)

1988 ◽  
Vol 92 (11) ◽  
pp. 3056-3059 ◽  
Author(s):  
Jens Oddershede ◽  
Jan Geertsen ◽  
Gustavo E. Scuseria
Keyword(s):  
Nuclear Spin ◽  
Hydrogen Molecule ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Spin Coupling

The NMR indirect nuclear spin–spin coupling constant of the HD molecule

2012 ◽  
Vol 110 (19-20) ◽  
pp. 2611-2617 ◽  
Author(s):  
Trygve Helgaker ◽  
Michał Jaszuński ◽  
Piotr Garbacz ◽  
Karol Jackowski
Keyword(s):  
Nuclear Spin ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Spin Coupling
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