Nitrogen-15 nuclear magnetic resonance of organophosphorus compounds. Experimental determination and SCF-MO finite perturbation calculation of nitrogen-15-phosphorus-31 nuclear spin coupling constants in tris(dimethylamino)phosphine, -phosphine sulfide, and -phosphine oxide

1976 ◽  
Vol 98 (13) ◽  
pp. 3857-3861 ◽  
Author(s):  
George A. Gray ◽  
Thomas A. Albright
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Phosphine Oxide ◽  
Nuclear Spin ◽  
Organophosphorus Compounds ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Perturbation Calculation ◽  
Spin Coupling Constants ◽  
Phosphine Sulfide

Carbon-13 nuclear magnetic resonance studies of (Z)-5-fluoro-2-methyl-1-{[p-(methylsulfinyl)phenyl] methylene}-1H-indene-3-acetic acid (sulindac) and some related compounds

1978 ◽  
Vol 56 (16) ◽  
pp. 2129-2133 ◽  
Author(s):  
Alan Wilmot Douglas
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Acetic Acid ◽  
Magnetic Resonance ◽  
Nuclear Spin ◽  
Substituent Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nuclear Magnetic Resonance Spectra ◽  
Spin Coupling Constants ◽  
Nuclear Magnetic

Carbon-13 nuclear magnetic resonance spectra have been obtained and fully assignee for a number of 2-methyl-1-{[p-(methylthio) or -(methylsulfinyl}phenyl]methylene}-1H-indene-3- acetic acid derivatives, including the potent anti-inflammatory compound sulindac, 1Z. Paired E and Z isomers were studied along with the sulindac sodium salt and ethyl ester in the Z series. Variations in steric crowding in E vs. Z isomers produce chemical shift effects which alternate with the number of intervening bonds. Fluorine substituent effects and 19F nuclear spin coupling to 13C nuclei, second-order features in off-resonance proton-decoupled spectra, and values of long-range 13CH nuclear spin coupling constants have been employed in making a complete set of assignments.

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 ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: III. PYRIDINE AND DEUTERATED PYRIDINES

1957 ◽  
Vol 35 (12) ◽  
pp. 1487-1495 ◽  
Author(s):  
W. G. Schneider ◽  
H. J. Bernstein ◽  
J. A. Pople
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
High Resolution ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Calculated Spectrum ◽  
Proton Resonance ◽  
Nuclear Magnetic Resonance Spectra ◽  
Spin Coupling Constants

The proton resonance spectra of pyridine, 2,6-pyridine-d2, 3-pyridine-d1, and 4-pyridine-d1 have been obtained for the pure liquids under conditions of high resolution. The spectra have been analyzed as proton groupings of AB2X2, AB2, perturbed ABX, and B2X2 respectively. The spin-coupling constants obtained from analysis of the simpler spectra of the deuterated molecules were used to suggest trial solutions for the analysis of the complicated AB2X2 spectrum of pyridine. A final set of chemical shifts and spin-coupling constants derived for pyridine give satisfactory agreement between the observed and calculated spectrum.

Sign in / Sign up

Export Citation Format

Share Document