scholarly journals A density functional theory of the Fermi contact contribution to the nuclear spin-spin coupling constant

1995 ◽  
Vol 234 (4-6) ◽  
pp. 319-322 ◽  
Author(s):  
Christopher J. Grayce ◽  
Robert A. Harris
Keyword(s):  
Density Functional Theory ◽  
Nuclear Spin ◽  
Density Functional ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Functional Theory ◽  
Fermi Contact ◽  
Spin Spin Coupling

Indirect Nuclear Spin-Spin Coupling Constants 1J(17O,13C) in Derivatives of Carbon Dioxide and Carbon Monoxide – Density Functional Theory (DFT) Calculations

2004 ◽  
Vol 59 (3) ◽  
pp. 286-290 ◽  
Author(s):  
Bernd Wrackmeyer
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Functional Theory ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Calculations of spin-spin coupling constants 1J(17O,13C) in carbon dioxide (1) carbon monoxide (2) and several derivatives using density functional theory (DFT) have been carried out. This coupling constant possesses a positive sign [reduced coupling constant 1K(17O,13C)<0] except for the parent acylium cation [H-CO]+ (4a). It is shown that the Fermi contact term (FC) is positive [< 0 for 1K(17O,13C)] and that there are significant contributions from spin-dipole (SD) and paramagnetic spin-orbital (PSO) interactions

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
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