Assignment of cis-trans Geometry in Diastereomeric 2-Benzyl-4-methyl-1,3,2-dioxaphosphorinans and their 2-Oxo- and 2-Seleno-Derivatives

1975 ◽  
Vol 30 (9-10) ◽  
pp. 710-715 ◽  
Author(s):  
W. J. Stec ◽  
K. Lesiak ◽  
D. Mielczarek ◽  
B. Stec
Keyword(s):  
Nmr Spectroscopy ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Geometrical Isomers ◽  
Benzyl Halides ◽  
New Compounds ◽  
Cis And Trans ◽  
Spin Spin Coupling ◽  
C Nmr

MICHAELIS-ARBUSOV reaction of diastereoisomeric 2-methoxy-4-methyl-1,3,2-dioxaphosphorinans with benzyl halides is non-stereospecific. Cis- and trans-2-benzyl-2-oxo-4-methyl-1,3,2-dioxaphosphorinans were separated and analysed by means of IR, 31P and 13C NMR spectroscopy. 2-Benzyl-2-seleno-4-methyl-1,3,2-dioxaphosphorinans were synthesized and stereospecifically converted to 2-oxo-analogues. Stereochemistries are assigned to the geometrical isomers of all new compounds described in this paper. Application of direct spin-spin coupling constant values for structural elucidation is emphasized.

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.

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 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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