Form of the dihedral angle dependence of the spin-spin coupling constant JHNNH

1989 ◽  
Vol 25 (3) ◽  
pp. 338-341
Author(s):  
L. M. Kapkan ◽  
A. Yu. Chervinskii ◽  
T. M. Pekhtereva ◽  
Yu. I. Smirnov ◽  
A. F. Dmitruk
Keyword(s):  
Dihedral Angle ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Angle Dependence ◽  
Spin Spin Coupling

The rotational angle dependence of 5JmH,SH in benzenethiol

1982 ◽  
Vol 60 (15) ◽  
pp. 1924-1927 ◽  
Author(s):  
Ted Schaefer ◽  
Timothy A. Wildman ◽  
Rudy Sebastian
Keyword(s):  
Spin Coupling ◽  
Benzene Derivatives ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Rotational Angle ◽  
Angle Dependence ◽  
Meta Position ◽  
Electron Contribution ◽  
Spin Spin Coupling ◽  
Derivatives Of

It is suggested that the five-bond spin–spin coupling constant between the sulfhydryl proton and the ring proton in the meta position is given by [Formula: see text]. Here θ is the angle by which the S—H bond twists out of the benzene plane and angular brackets indicate expectation or average values, determined by the twofold barrier to internal rotation about the C—S bond. [Formula: see text] is the π electron contribution and has a maximum at θ = 90° and [Formula: see text] is the σ electron contribution with a maximum at θ = 180° (zig-zag orientation). For eight para substituted derivatives of benzenethiol, the 5J numbers can be reproduced by this equation, which also agrees with the observed couplings in 2-hydroxybenzenethiol. In this compound θ lies near 90°. It appears that this approach will allow an extension of the J method to the evaluation of two-term potential functions in, for example, ortho substituted benzene derivatives.

An estimate of the spin–spin coupling constant, 1J(1H,13C), in gaseous benzene

1996 ◽  
Vol 74 (8) ◽  
pp. 1524-1525 ◽  
Author(s):  
Ted Schaefer ◽  
Guy M. Bernard ◽  
Frank E. Hruska
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Dielectric Constant ◽  
Magnetic Resonance ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Gaseous Benzene

An excellent linear correlation (r = 0.9999) exists between the spin–spin coupling constants 1J(1H,13C), in benzene dissolved in four solvents (R. Laatikainen et al. J. Am. Chem. Soc. 117, 11006 (1995)) and Ando's solvation dielectric function, ε/(ε – 1). The solvents are cyclohexane, carbon disulfide, pyridine, and acetone. 1J(1H,13C)for gaseous benzene is predicted to be 156.99(2) Hz at 300 K. Key words: spin–spin coupling constants, 1J(1H,13C) for benzene in the vapor phase; spin–spin coupling constants, solvent dielectric constant dependence of 1J(1H,13C) in benzene; benzene, estimate of 1J(1H,13C) in the vapor; nuclear magnetic resonance, estimate of 1J(1H,13C) in gaseous benzene.

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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