Linear Correlation of the Phosphorus-Hydrogen Spin Coupling Constant with Proton Chemical Shifts in a Series of Polycyclic Phosphorus Compounds

1965 ◽  
Vol 4 (1) ◽  
pp. 83-87 ◽  
Author(s):  
J. G. Verkade ◽  
T. J. Huttemann ◽  
M. K. Fung ◽  
Roy W. King
Keyword(s):  
Linear Correlation ◽  
Chemical Shifts ◽  
Spin Coupling ◽  
Phosphorus Compounds ◽  
Coupling Constant ◽  
Spin Coupling Constant ◽  
Proton Chemical Shifts

A 13 C and 31 P magnetic double resonance study of organo-phosphorus compounds

1968 ◽  
Vol 306 (1485) ◽  
pp. 185-199 ◽  
Keyword(s):  
Phosphorus Atom ◽  
Chemical Shifts ◽  
Double Resonance ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Phosphorus Compounds ◽  
Resonance Spectroscopy ◽  
Coupling Constant ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Twenty-two organo-phosphorus compounds of a variety of structural types have been examined by 1 H—{ 13 C} and 1 H—{ 31 P} magnetic double resonance spectroscopy. The signs and magnitudes of the 31 P—H and 31 P— 13 C spin-spin coupling constants are sensitive to the valency of the phosphorus atom, and the nature of the groups attached to it. Parallel behaviour is noted between two types of coupling constant. The 31 P chemical shifts agree with results obtained by conventional 31 P single resonance spectroscopy, and the 13 C chemical shifts depend on the polarizability of the phosphorus atom and its associated groups.

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.

A LINEAR CORRELATION OF PROTON CHEMICAL SHIFTS IN SOME ALKYL CHLORIDES AND HYDROCARBONS WITH THE OCCUPATION NUMBER OF THE HYDROGEN ORBITALS

1965 ◽  
Vol 43 (12) ◽  
pp. 3188-3192 ◽  
Author(s):  
F. Hruska ◽  
G. Kotowycz ◽  
T. Schaefer
Keyword(s):  
Linear Correlation ◽  
Occupation Number ◽  
Chemical Shifts ◽  
The Self ◽  
Starting Values ◽  
Occupation Numbers ◽  
Self Consistent ◽  
Consistent Group ◽  
Proton Chemical Shifts ◽  
Group Orbital

A linear correlation exists between the proton shifts of some alkyl chlorides and some hydrocarbons and the occupation numbers of the hydrogen 1s orbitals in the C—H bonds. The occupation numbers are those given by the self-consistent group orbital and bond electronegativity method. The application of this correlation to the prediction of starting values for occupation numbers, to the derivation of bond anisotropies in ethylene and acetylene, and to the prediction of hydrogen-bonded shifts of C—H protons is discussed.

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.

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