scholarly journals A Theoretical Interpretation of Substituent Effects on the H–H and13C–H Spin Coupling Constants for CH3X, (CH2)2X, and CH2=CHX Derivatives

1969 ◽  
Vol 42 (5) ◽  
pp. 1248-1256 ◽  
Author(s):  
Teijiro Yonezawa ◽  
Isao Morishima ◽  
Mutsuo Fujii ◽  
Hiroshi Kato
Keyword(s):  
Substituent Effects ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Theoretical Interpretation ◽  
Spin Coupling Constants

The Molecular Structure of Allenes and Ketenes, XIII Correlations of Carbon-Proton Spin-Spin Coupling Constants in Allenes with ab initio STO-3G Overlap Populations

1979 ◽  
Vol 34 (1) ◽  
pp. 118-120 ◽  
Author(s):  
Wolfgang Runge
Keyword(s):  
Molecular Structure ◽  
Ab Initio ◽  
Substituent Effects ◽  
Proton Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Proton Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cl Atoms

Abstract It is shown that substituent effects on one-bond and long-range carbon-proton coupling constants in monosubstituted allenes parallel quantitatively ab initio STO-3G carbon 2s-hydrogen 1 s overlap populations, irrespectively of whether the substituents are bonded to the allenic skeleton via first-row (C, O) or second-row (Si, S, Cl) atoms.

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.

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