NMR-spektroskopische Untersuchungen über zwischenmolekulare Wechselwirkungen bei Benzolderivaten und Pyrrol / NMR-Spectroscopic Investigation of the Intermolecular Reactions of Benzene Derivatives and Pyrrole

1969 ◽  
Vol 24 (11) ◽  
pp. 1365-1370 ◽  
Author(s):  
H.-H. Perkampus ◽  
U. Krüger ◽  
W. Krüger
Keyword(s):  
Dipole Moment ◽  
Temperature Dependence ◽  
Aromatic Compounds ◽  
Spectroscopic Investigation ◽  
Chemical Shifts ◽  
Benzene Derivatives ◽  
Intermolecular Reactions ◽  
Proton Chemical Shifts

The proton chemical shifts of aromatic compounds are strongly concentration dependent. Moreever, for molecules with a dipole moment a temperature dependence of the proton chemical shifts is observed. For hemellitone, p-methylanisole, o-chlortoluene, p-chlortoluene, pyrrole and N-methyl-pyrrole the enthalpies of a dipole-dipole association between -0,7 and -1,8 Kcal could be estimated by NMR measurements combined with the temperature dependence in the whole range of the molefraction (0 → 1).

Temperature dependence of proton magnetic resonance solvent shifts. 3,5-Dichlorosalicylaldehyde in carbon tetrachloride and benzene

1968 ◽  
Vol 46 (19) ◽  
pp. 3110-3112 ◽  
Author(s):  
G. Kotowycz ◽  
T. Schaefer
Keyword(s):  
Carbon Tetrachloride ◽  
Temperature Dependence ◽  
Proton Magnetic Resonance ◽  
Benzene Solution ◽  
Chemical Shifts ◽  
Relative Temperature ◽  
Proton Shift ◽  
Solvent Shifts ◽  
Solvent Molecules ◽  
Proton Chemical Shifts

The ring proton chemical shifts of 3,5-dichlorosalicylaldehyde as a function of temperature in carbon tetrachloride and benzene solutions indicate that if there is association with solvent molecules in benzene solution, then there is also association with carbon tetrachloride solvent molecules. The aldehydic proton shift shows a much smaller (relative) temperature dependence in the carbon tetrachloride solution.

Carbon-13 substituent-induced chemical shifts in benzene derivatives: Substituted anilines

1991 ◽  
Vol 56 (2) ◽  
pp. 368-385 ◽  
Author(s):  
Miloš Buděšínský ◽  
Dan Johnels ◽  
Ulf Edlund ◽  
Otto Exner
Keyword(s):  
Aromatic Compounds ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Benzene Derivatives ◽  
Substituted Anilines ◽  
Ring Carbon ◽  
Close Resemblance ◽  
Substituent Constants

Carbon-13 NMR spectra are reported for 59 meta- and para-substituted anilines in deuterochloroform or in its mixture with hexadeuterodimethyl sulphoxide. The substituent-induced chemical shifts (SCS) of ring carbon atoms in position 4 correlate well with dual substituent parameters (DSP). In the remaining positions correlations are not satisfactory with any kind of known substituent constants. There is, however, a close resemblance between SCS in the same position of meta- and para-substituted anilines and even in other series of aromatic compounds.

scholarly journals Methyl Substitution Effects on the Proton Chemical Shifts in Benzene

1966 ◽  
Vol 21 (5) ◽  
pp. 609-615 ◽  
Author(s):  
G. S. Reddy
Keyword(s):  
Dipole Moment ◽  
Inverse Relationship ◽  
Chemical Shifts ◽  
Substitution Effects ◽  
Electron Densities ◽  
Methyl Proton ◽  
Methyl Substitution ◽  
Calculated Dipole Moment ◽  
Proton Chemical Shifts ◽  
Good Agreement

Methyl substitution effects on aromatic and methyl proton chemical shifts in several mono-, di-, and trimethyl benzenes are studied. A new method for obtaining the changes in the ring proton chemical shifts from those of methyl proton shifts at the corresponding positions is used. The extra π-electron densities in toluene are calculated using the already known relation between the π-electron densities and the proton shifts in aromatic systems. An inverse relationship is obtained between the ionization potentials and the total methyl effects on the chemical shifts in this series of compounds as one would expect. Dipole moment of toluene is calculated, and a reasonably good agreement is found between the experimentally observed and the calculated dipole moment.

NUCLEAR MAGNETIC RESONANCE STUDIES: VIII. DETERMINATION OF THE THERMODYNAMIC PARAMETERS GOVERNING ASSOCIATIONS OF SUBSTITUTED BENZALDEHYDES IN TOLUENE SOLUTION

1966 ◽  
Vol 44 (1) ◽  
pp. 37-44 ◽  
Author(s):  
R. E. Klinck ◽  
J. B. Stothers
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Temperature Dependence ◽  
Chemical Shifts ◽  
Toluene Solution ◽  
Kcal Mole ◽  
Magnetic Resonance Studies ◽  
Substituted Benzaldehydes ◽  
Proton Chemical Shifts

The temperature dependence of the proton chemical shifts of four substituted benzaldehydes in toluene solution has been measured. From these results, estimates have been made of the enthalpies and entropies of formation of the stereospecific solute–solvent complexes which were previously shown to exist in these systems. These calculations indicate that the ΔH and ΔS values are −0.9 ± 0.2 kcal/mole and −4.9 ± 1.3 e.u., respectively. No correlation with substitution is apparent; the results are compared with other available data.

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