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  • 13C NMR  (11)
  • Wiley-Blackwell  (11)
  • American Meteorological Society (AMS)
  • Oxford University Press
  • PANGAEA
  • 1990-1994  (11)
  • 1980-1984
  • 1993  (3)
  • 1990  (8)
  • 1
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 223-226 
    ISSN: 0749-1581
    Keywords: All-(E)-retinoic acid ; 13C NMR ; Monomer-dimer equilibrium ; Enthalpy change ; Entropy change ; Temperature dependence ; Self-association ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The monomer-dimer equilibrium of retinoic acid in carbon tetrachloride was studied by 1H and 13C NMR spectroscopy. The dimer dissociation constant at 24°C was determined to be 0.38 mM from a fit of the changes in the carboxylic acid carbon chemical shift as a function of concentration. The temperature dependence of the equilibrium constant obtained from the 13C NMR signals was used to determine the enthalpy (8.0 kcal mol-1) and entropy (12 cal mol-1 K-1) changes for the dimer dissociation process. These results were shown to be more precise than the values obtained from the carboxylic acid proton resonance.
    Additional Material: 3 Tab.
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  • 2
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 612-616 
    ISSN: 0749-1581
    Keywords: 13C NMR ; Spin-lattice relaxation ; Chemical shift anisotropy ; Carbocations ; Superacids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The contributions to the 13C NMR spin-lattice relaxation rates of both protonated and non-protonated carbons of a range of carbocations in superacids were determined from the analysis of T1 values measured over a range of temperatures and at different field strengths. From the data for 1-adamantyl, 2-methyl-2-norbornyl, 3-methyl-3-nortricyclyl, 2-phenyl-2-norbornyl, cumyl (1-methyl-1-phenylethyl) and methylphenylcyclopropylcarbinyl (1-cyclopropyl-1-phenylethyl) cations, dipole-dipole interactions (both intra- and inter-molecular) were found to be entirely responsible for the relaxation of protonated carbons. However, for the cationic carbons, chemical shift anisotropy contributes significantly to their relaxation at low field strengths (2.3 T) and predominantly at high field strengths (5.8 T). The shielding anisotropies (Δσ) of the cationic carbons were determined as 410-540 ppm, which are amongst the largest reported for any carbon atoms.
    Additional Material: 2 Tab.
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  • 3
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 31 (1993), S. 516-517 
    ISSN: 0749-1581
    Keywords: 1H NMR ; 13C NMR ; 2D NMR ; Carotenoids ; 7′Substituted aryl-7′-apo-β-carotenes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Chemical shifts of all protons at 8.46 T and 13C atoms are presented for substituted 7′-aryl-7′-apo-β-carotenes, where aryl = C6H5, 4-C6H4NO2, 4-C6H4OCH3, 4-C6H4CO2CH3, C6F5 and 2,4,6-C6H2(CH3)3. Assignments were established by NOE, COSY, HMBC and HETCOR studies.
    Additional Material: 2 Tab.
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  • 4
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 31 (1993), S. 615-620 
    ISSN: 0749-1581
    Keywords: 5,6-Dihydro-4H-1,3-oxazines ; Conformation 1H NMR ; 13C NMR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The assignment of the proton and carbon signals and conformations of substituted 5,6-dihydro-4H-1,3-oxazines were determined by the combination of 1H, 13C, COSY and HETCOR spectral data.
    Additional Material: 4 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 16-20 
    ISSN: 0749-1581
    Keywords: Nitro compounds ; 13C NMR ; 14N NMR ; 19F NMR ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C and 14N NMR spectra of a variety of highly nitrated aliphatic, aromatic and heterocyclic compounds were obtained. The proton decoupled 13C peaks of the nitro-substituted carbons in most of these compounds were split into the multiplets expected for coupling with spin 1 nuclei with negligible quadrupolar broadening. In addition, the 19F spectra of some fluoronitroaliphatic compounds showed that the 19F signals were also split into the expected multiplets from coupling with the 14N of the nitro groups.
    Additional Material: 3 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 257-260 
    ISSN: 0749-1581
    Keywords: 1H NMR ; 13C NMR ; 4-Substituted l-acetylnaphthalenes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The proton and carbon spectra of ten 4-X-l-acetylnaphthalenes have been assigned. Shift correlations have been made with benzene substituent-induced chemical shifts (SCS, Lynch plots) and with dual substituent parameters (DSP) in the manner successfully done for many series of 1,4-disubstituted benzenes. The results obtained are compared with those for 4-X-acetophenones and 1-X-naphthalenes. The main conclusions are (i) the carbon para to the variable substituent X is more sensitive to change of substituent in the naphthalenes than in the benzenes, (ii) of the carbons ortho to the variable substituent X, that at C-3 is more sensitive and that at C-4a is less sensitive, to change of substituent in the naphthalenes than in the benzenes, (iii) the effect of the 4-substituents on the shift of H-8 in 1-acetylnaphthalenes is due mainly to changes in the carbonyl dipole affecting the diamagnetic screening of the proton.
    Additional Material: 5 Tab.
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  • 7
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 651-655 
    ISSN: 0749-1581
    Keywords: 2H NMR ; 13C NMR ; Frozen water-poly(vinyl alcohol) system ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 2H and 13C NMR techniques were used to investigate the thermodynamic state of water molecules and of poly(vinyl alcohol) (PVA) chain segments in frozen 10% PVA solutions in 99.8% and 8.5% 2H2O in the -66 to 3°C temperature range. The minimum amount of water not entering into the structure of ice is shown to correspond to a ratio of three water molecules to four PVA hydroxyl groups. The quantity of unfrozen water in the investigated systems was observed to change in the 5-6°C range next to the melting point of pure water. The measurements show that, within the same temperature interval, the temperature decrease is accompanied by a sharp decrease in the 2H spin-lattice relaxation time T1, whereas 13C T1 and the width of the 13C NMR signals increase up until the resolved PVA signals disappear. The correlation time of the motion of water deuterons and the PVA chain segments was calculated from the 2H and 13C T1 data. The interrelation between the data obtained and the cryostructurization processes leading to the formation of gels in frozen aqueous PVA solutions is discussed.
    Additional Material: 5 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 171-175 
    ISSN: 0749-1581
    Keywords: 2,4-Dicyclohexyl-2-methylpentane ; Traction fluids ; 13C NMR ; Molecular dynamics ; Relaxation times ; NOE factors ; Relaxation models ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extensive investigation has been made of the 13C NMR relaxation parameters of 2,4-dicyclohexyl-2-methylpentane neat and in solution. Spin-lattice relaxation times and nuclear Overhauser enhancements were measured as a function of temperature, concentration and radiofrequency. The results for all the carbons, except the methyls, can be interpreted by using a reduced spectral density which suggests that there is an isotropically rotating semi-rigid backbone structure whose internal librations and vibrations reduce the amplitude of the spectral density. However, interpretation of the methyl group data required the addition of a discrete correlation time characteristic of the internal motion about a C3 axis. From dilution studies, the validity of using the two-correlation time spectral density with S2 = 0 when the rate of overall motion approaches that of the internal motion was established, for the first time.
    Additional Material: 4 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 645-650 
    ISSN: 0749-1581
    Keywords: 1H NMR ; 13C NMR ; 19F NMR ; β-Diketones ; Tautomerism ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Multinuclear NMR experiments on fluorinated β-diketones have furnished information on the various tautomers present in solution and their proportions. 2-Trifluoroacetyl-1-indalone in CDCI3 solution exists in the enol form, as a mixture of exocyclic and endocyclic cis-enols with the exocyclic form favoured, but in DMF-d7 solution the equilibrium shifts to 40% enol, 60% hydrate with the enol and hydrate being in slow exchange on the NMR time scale. 2-Trifluoroacetyl-1-tetralone in CDCI3 solution exists only as the enol forms, approximately equally populated, but in DMF-d7, unlike the indalone, no hydrate is formed although there is now 6% of the keto form present in slow exchange. The experimental results were compared with calculated data produced using molecular orbital simulations. These agree with the NMR results and predict that the tetralone enol tautomers are both significantly populated at room temperature but that the indalone exists primarily as the exocyclic enol. The oxygen-oxygen internuclear distance in the hydrogen bond was estimated from the OH proton chemical shift based on a calibration from solid-state data from model compounds, and agrees well with the predictions using the molecular mechanics approach.
    Additional Material: 2 Tab.
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  • 10
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 28 (1990), S. 998-1002 
    ISSN: 0749-1581
    Keywords: 13C NMR ; Sultones ; Sulphonate-sulphate anhydrides ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C NMR spectra of 20 compounds belonging to several types of monocyclic sultones and related ‘carbyl sulphates,’ including a series of fluorinated β-sultones (1,2-oxathietane 2,2-dioxides), are reported. Chemical shift increment systems with n-alkanes as reference molecules are established for non-fluorinated sultones: they show a much less pronounced deshielding effect on the carbon α to oxygen in β-sultones than in the other series. Chemical shifts for the parent β-sultone, predicted in two ways (linear or cyclic model compound), are found to be almost consistent with a purely additive scheme. In fluorinated β-sultones the α-substituent increments relative to perfluoroethanesultone are also derived.
    Additional Material: 8 Tab.
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