THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: II. TWO PAIRS OF TWO EQUIVALENT NUCLEI

1957 ◽  
Vol 35 (9) ◽  
pp. 1060-1072 ◽  
Author(s):  
J. A. Pople ◽  
W. G. Schneider ◽  
H. J. Bernstein
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Resonance Spectrum ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Complete Analysis ◽  
System A ◽  
Spin Coupling Constants ◽  
Set Up ◽  
Nuclear Magnetic

This paper deals with the analysis of the nuclear magnetic resonance spectrum of two pairs of two equivalent nuclei (of spin [Formula: see text])whose relative chemical shift is of the same order as the spin-coupling constants of the system (A2B2 in the notation of Part I). The complete matrix is set up and correlated with the results of McConnell, McLean, and Reilly (4) for the corresponding theory with large chemical shiftsThe proton resonance spectrum of naphthalene is reported and is analyzed as an A2B2 system on the hypothesis that spin couplings between protons on different rings are negligible. A complete analysis of the spectrum of o-dichlorobenzene, which represents a further example of an A2B2, system, is also given. The spectrum of 1-chloro-2-bromoethane at room temperature is also analyzed as an A2B2 system.

High-resolution nuclear-magnetic-resonance spectra of hydrocarbon groupings I. Some dichloro-propenes

1959 ◽  
Vol 252 (1271) ◽  
pp. 488-505 ◽  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
High Resolution ◽  
Resonance Spectrum ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nuclear Magnetic Resonance Spectra ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Nuclear Magnetic

An analysis has been made of the high-resolution nuclear-magnetic-resonance spectrum given by the hydrogen nuclei of 2:3-dichloropropene-l and cisand trans 1:3-dichloropropene-1. The spectra at 40 Mc/s of the 1:3-dichloropropenes were analyzed by means of the theory for ABX 2 developed here; the 16·2 Mc/s spectra were analyzed according to the ABC 2 theory by means of a digital computer. It is concluded that the ‘long-range’ spin-spin coupling constants between hydrogen nuclei on carbon atoms 1 and 3 of the 1 : 3-dichloropropenes are of opposite sign to the remainder. A correlation of these results with earlier work on butene-1 by Alexander (1958) leads to analogous conclusions for this molecule also.

PREFERRED RESIDENCE CONFORMATIONS OF DIASTEREOISOMERIC α–β AMINO ALCOHOLS: AN N.M.R. STUDY OF THE EPHEDRINES

1961 ◽  
Vol 39 (12) ◽  
pp. 2536-2542 ◽  
Author(s):  
J. B. Hyne
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Amino Alcohols ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Nuclear Magnetic

Nuclear magnetic resonance spectral results including chemical shifts, anisotropy effects, spin coupling constants, and hydrogen bonding phenomena are presented for the diastereoisomeric pair of α–β amino alcohols (−)-ephedrine and (+)-Ψ-ephedrine. The results are shown to be in keeping with the existence of a preferred residence conformation for each of the diastereoisomers.

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.

Nuclear magnetic resonance of some fluoro-substituted phenyl and benzyl mercurials

1968 ◽  
Vol 21 (10) ◽  
pp. 2411 ◽  
Author(s):  
W Kitching ◽  
W Adcock ◽  
BF Hegarty
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Nuclear Magnetic Resonance Data ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Electronic Effects ◽  
Magnetic Resonance Data ◽  
Resonance Data ◽  
Spin Coupling Constants ◽  
Nuclear Magnetic

l9F and lH nuclear magnetic resonance data are reported for the para and meta fluoro-phenyl and -benzyl mercurials of types R2Hg and RHgX where X is a halide. The 19F data for the fluorophenyl mercurials provide no evidence for direct aryl-mercury conjugation, and mercuri substituents exert very feeble electronic effects. The shielding for the fluorobenzyl mercurials suggests a quite pronounced o-p electron donating effect for the metallomethyl group (NCH2-). Some 199Hg-lH spin coupling constants are derived from the proton spectra of the benzyl mercurials.

Anisotropy of indirect spin–spin coupling constants from nuclear magnetic resonance powder patterns of rigid solids. 1J(31P,199Hg) in [HgP(o-tolyl)3(NO3)2]2

1988 ◽  
Vol 66 (8) ◽  
pp. 1821-1823 ◽  
Author(s):  
Glenn H. Penner ◽  
William P. Power ◽  
Roderick E. Wasylishen
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Spin Coupling Constants ◽  
Fermi Contact ◽  
Spin Spin Coupling ◽  
Contact Mechanism ◽  
Nuclear Magnetic

The anisotropy of the indirect 31P,199Hg spin–spin coupling constant, ΔJ, in solid [HgP(o-tolyl)3(NO3)2]2 is obtained from an analysis of the 31P nuclear magnetic resonance powder pattern. The value of ΔJ, 5170 ± 250 Hz, is large and indicates that mechanisms other than the Fermi contact mechanism are important for this spin–spin coupling. The powder spectrum also indicates that the absolute sign of 1J(31P,199Hg) is positive.

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