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.

Nuclear magnetic resonance studies. X. Determination of the thermodynamic parameters of the self-association of tricyclic aromatic aldehydes in solution

1967 ◽  
Vol 45 (3) ◽  
pp. 213-219 ◽  
Author(s):  
Gurudata ◽  
R. E. Klinck ◽  
J. B. Stothers
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Temperature Dependence ◽  
Thermodynamic Parameters ◽  
Aromatic Aldehydes ◽  
The Self ◽  
Kcal Mole ◽  
Magnetic Resonance Studies ◽  
Self Association

The temperature dependence of the formyl proton shieldings of 9-anthraldehyde and 9-phenanthraldehyde in chloroform solutions has been measured. Four concentrations in the range 0.5–5.0 mole % were examined over the temperature interval − 60 to + 90 °C. From these results, the enthalpies and entropies of formation have been estimated for the complex formed by the self-association of two aldehyde molecules. The calculations indicate the ΔH and ΔS values to be − 1.9 ± 0.3 kcal/mole and − 6 ± 1 e.u., respectively. These results are compared with other available data.

Nuclear magnetic resonance studies. XI. Vinyl proton chemical shifts and coupling constants of some substituted styrenes

1967 ◽  
Vol 45 (7) ◽  
pp. 731-737 ◽  
Author(s):  
Gurudata ◽  
J. B. Stothers ◽  
J. D. Talman
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Spin Systems ◽  
Coupling Constants ◽  
Vinyl Proton ◽  
Magnetic Resonance Studies ◽  
Vinyl Carbon ◽  
Proton Chemical Shifts ◽  
Nuclear Magnetic

The proton spectra of the vinyl groups in a series of 23 substituted styrenes have been analyzed as ABC spin systems. The proton chemical shifts are compared with the previously reported shielding data for the corresponding vinyl carbon nuclei. The series includes 12 meta- and para-substituted examples and 10 ortho-substituted examples. The effects of steric inhibition of conjugation on the vinyl proton parameters for some 2,6-disubstituted derivatives are considered in detail.

Nuclear Magnetic Resonance Studies of Solute–Solvent Interactions. Improved Methods of Proton Chemical Shift Determinations for Completely Associated and Unassociated Solutes

1973 ◽  
Vol 51 (5) ◽  
pp. 787-791 ◽  
Author(s):  
R. E. Klinck
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Chemical Shifts ◽  
Solvent Ratio ◽  
Proton Chemical Shift ◽  
Solvent Interactions ◽  
Magnetic Resonance Studies ◽  
Improved Methods ◽  
Proton Chemical Shifts

Previous data for the temperature dependence of the proton chemical shifts of two para-substituted benzaldehydes in toluene solution are re-investigated using improved methods for obtaining the proton chemical shifts in the associated and unassociated solutes. The calculations provide ΔH and ΔS values of −1.13 ± 0.07 kcal/mol and −4.0 ± 0.3 e.u., respectively. Attempts to determine the solute–solvent ratio gave inconclusive results.

A nuclear magnetic resonance study of the conformations of triribonucleoside diphosphates, diribonucleoside phosphates, 5′-ribonucleoside phosphates, and ribonucleosides of uracil and cytosine; temperature dependence of the base proton chemical shifts

1969 ◽  
Vol 47 (3) ◽  
pp. 513-515 ◽  
Author(s):  
Ian C. P. Smith ◽  
B. J. Blackburn ◽  
Tetsuo Yamane
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Temperature Dependence ◽  
Chemical Shifts ◽  
Nuclear Magnetic Resonance Study ◽  
Magnetic Resonance Study ◽  
Nuclear Magnetic Resonance Spectra ◽  
Anti Conformation ◽  
Proton Chemical Shifts ◽  
Nuclear Magnetic

The temperature dependence of the nuclear magnetic resonance spectra of U, C, 5′-UMP, 5′-CMP, UpU, and CpU indicates a specific deshielding of the base proton at position-6 by an hydroxyl, phosphodiester, or phosphate group at position-5′, and demonstrates that in these compounds the bases exist in the anti conformation. Similar experiments on the wobble pair UpUpU and UpUpC suggest that the spatial arrangements of both trinucleoside diphosphates are identical, and that in these arrangements the bases are predominantly in the anti conformation.

Nuclear Magnetic Resonance Chemical Shifts of some Monosubstituted Isothiazoles

1975 ◽  
Vol 53 (4) ◽  
pp. 596-603 ◽  
Author(s):  
Roderick E. Wasylishen ◽  
Thomas R. Clem ◽  
Edwin D. Becker
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Charge Densities ◽  
Monosubstituted Benzenes ◽  
Proton Chemical Shifts ◽  
Nuclear Magnetic

Carbon-13 and proton chemical shifts have been measured for several monosubstituted isothiazoles. Substituent effects upon these chemical shifts are compared with those observed for monosubstituted benzenes, pyridines, and thiophenes. In general the observed substituent effects in the isothiazoles and thiophenes closely parallel one another. Correlations between the observed carbon-13 Chemical shifts and CNDO/2 calculated charge densities are examined.

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