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  • 1
    Electronic Resource
    Electronic Resource
    Polychlorinated diphenyl sulfides: preparation of model compounds, chromatography, mass spectrometry, NMR, and environmental analysis (1993)
    s.l. : American Chemical Society
    Environmental science & technology 27 (1993), S. 1319-1326 
    Details
    ISSN: 1520-5851
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Energy, Environment Protection, Nuclear Power Engineering
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/es00044a005
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  • 2
    Electronic Resource
    Electronic Resource
    Zur Konfiguration der 1,3-Dichlor-2-methyl-1-propene (1983)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 116 (1983), S. 522-526 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Configuration of the 1,3-Dichloro-2-methyl-l-propenesDetermination of the configurations of 1,3-dichloro-2-methyl-1-propenes (1) was performed by 1H and 13C NMR spectroscopy using the isomer pairs of 1,3-dichloro-1-propenes (2), 1-chloro-2-methyl-1-propene-3-ols (3) and 1-chloro-1-propene-3-ols (4) as reference compounds. The chemical shifts, vicinal coupling constants, relative LIS value and NOE effects were in an unambiguous agreement with the (Z)-configuration of the lower-boiling isomer of 1.
    Notes: Die Konfigurationen von 1,3-Dichlor-2-methyl-1-propenen (1) werden mittels 1H- und 13C-NMR-Spektroskopie zugeordnet. Als Vergleichssubstanzen dienten die Isomeren von 1,3-Dichlor-1-propen (2), 1-Chlor-2-methyl-1-propen-3-ol (3) und 1-Chlor-1-propen-3-ol (4). Die chemischen Verschiebungen, vicinalen Kopplungskonstanten, relativen LIS-Werte und NOE-Effekte stehen mit der (Z)-Konfiguration des niedriger siedenden Isomeren von 1 eindeutig im Einklang.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19831160213
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  • 3
    Electronic Resource
    Electronic Resource
    13C NMR spectroscopy of four tertiary methyl norbornenols and norbornanols (1975)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 7 (1975), S. 596-597 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon chemical shifts and direct 13C—1H coupling constants of 2-endo-methyl-5-norbornen-2-exo-ol, 2-exo-methyl-5-norbornen-2-endo-ol, 2-endo-methylnorbornan-2-exo-ol and 2-exo-methylnorbornan-2-endo-ol have been measured from single samples using a dual probe pulse Fourier transform method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270071207
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  • 4
    Electronic Resource
    Electronic Resource
    Pairwise effects of chlorine substituents on the 13C NMR chemical shifts of dichlorobicyclo[2.2.1]heptanes (norbornanes) (1984)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 22 (1984), S. 117-120 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C NMR spectra of nine dichlorinated bicyclo[2.2.1]heptanes (norbornanes) have been measured and assigned. The pairwise effects of chlorine substituents which cause deviations from the additivity of single-substituent effects were investigated and are discussed. The largest effect found is the high-field shift of carbons bearing vicinal cis substituents. In the case of geminal substitution deviations from additivity were found to be to low field and large in the γ, smaller in the β and negligible in the α chemical shifts. The observed deviations for 1,3-disubstituted cases vary from -3.2 to +1.1 ppm at different carbons, allowing no simple explanation. Replacement of α-hydrogen in a diaxial 1,3-arrangement by CH3, OH or CI causes the single substituent effect, namely the γa effect, to change considerably.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270220213
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  • 5
    Electronic Resource
    Electronic Resource
    13C NMR study of some polychloro-isobutane and -isobutene compounds (1984)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 22 (1984), S. 543-546 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C chemical shifts and the carbon-proton coupling constants have been determined for some chlorinated isobutane and isobutene compounds. The one-bond coupling constants in isobutane derivatives showed a regular increase with an increasing number of γ-chlorine substituents. The three-bond coupling constant of the methyl carbon decreased from 4.2 to 2.0 Hz as the number of chlorine substituents in the γ-position increased. In the isobutene compounds, the vicinal coupling of C-1 was larger to protons in a group that is trans with respect to a chlorine substituent on C-1 than to those in the corresponding group cis to the chlorine. The vicinal coupling constants between atoms in geminal groups (on C-2) seem to be affected by the orientation of the chlorine substituent on C-1.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270220903
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  • 6
    Electronic Resource
    Electronic Resource
    ortho-Substituent effects in N-arylacetamides. NMR and molecular mechanics investigation (1995)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 8 (1995), S. 577-586 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: 1H, 13C, 15N and 17O NMR spectra of N-phenylacetamide (acetanilide) and 21 ortho-substituted acetanilides were measured and assigned. The observed NMR parameters are related to the Hammett substituent parameters and conformational characteristics of the acetamido moiety estimated by molecular mechanics calculations. Significant relationships were found for the 13C NMR chemical shifts of C-5 (para to substituent) and the direct spin-spin coupling constant, 1J(C, H), of C-3 (ortho to substituent) with Hammett substituent parameters. For 15N NMR chemical shifts of the amido nitrogen, no general correlation with the Hammett substituent parameters was found. The interactions between functionalities contiguous to the carbonyl group and the amino nitrogen in acetanilides are effectively hampered owing to the increased twist angle between the planes containing the phenyl ring and the H-N-C fragment in derivatives bearing bulky ortho substituents. Especially in ortho-halogen-substituted derivatives the 15N NMR chemical shift of the amino nitrogen is very clearly related to the twist angle between the phenyl ring and H-N-C fragment. For 17O NMR chemical shifts of the acetamido carbonyl, the observed variations can be related to the steric inhibition of resonance between the benzene ring and the acetamido group.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610080903
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  • 7
    Electronic Resource
    Electronic Resource
    13C spin-lattice relaxation study of chlorinated alkanes (1987)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 25 (1987), S. 717-720 
    Details
    ISSN: 0749-1581
    Keywords: 13C Relaxation of chlorinated aliphatics ; 13C Spin-lattice relaxation of polychloroalkanes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The spin-lattice relaxation of ten polychloroalkanes (ethanes to pentanes) have been studied both neat and in a 50% solution in CDCl3. The T1 values for the CH2, CH2Cl and CHCl2 carbons decrease with increasing molecular weight in accordance with a dipolar-dominated mechanism, whereas those of the CCl3 carbons showed no dependence on molecular weight. In chloropentanes, with chlorine substitution at one end only, the frequency of segmental motion begins to compete with that of overall tumbling of the molecule. Consequently, the T1 minimum is shifted from the middle towards the heavier end of the molecule, and also a relatively large T1 for the terminal methyl is observed. It was also demonstrated that the segmental motion is less dependent on solvent and concentration (viscosity) than the overall reorientation of the molecules.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260250811
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  • 8
    Electronic Resource
    Electronic Resource
    Multinuclear magnetic resonance study of 1,3,3-trimethylbicyclo [2.2.1]heptan-2-one (fenchone) oxime, its five monochloro derivatives and a dehydrochlorination product (1991)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 29 (1991), S. 267-272 
    Details
    ISSN: 0749-1581
    Keywords: Fenchone oxime ; Monochlorofenchone oximes ; Stereochemistry of oxime group ; 1H NMR parameters ; 13C NMR parameters ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fenchone oxime, 5-exo-chlorofenchone oxime, 6-exo-chlorofenchone oxime, 7-anti-chlorofenchone oxime, 8-chlorofenchone oxime, 9-chlorofenchone oxime and a dehydrochlorination product of 10-chlorofenchone oxime were synthesized from fenchone and the corresponding chlorofenchones. The 1H, 13C and 17O NMR spectra of the oximes and the dehydrochlorination product were recorded. The NMR data were compared with the corresponding parameters obtained earlier for fenchone and monochlorofenchones in order to determine the differences between the carbonyl and oxime substituents from the NMR spectroscopic point of view, and to assign the stereochemistry of the oxime group. This stereochemistry could not, however, be assigned solely by NMR spectroscopy.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260290313
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  • 9
    Electronic Resource
    Electronic Resource
    1H, 13C and 17O NMR study of substituted nitropyridines (1991)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 29 (1991), S. 878-884 
    Details
    ISSN: 0749-1581
    Keywords: 1H NMR chemical shifts and coupling constants ; 13C NMR chemical shifts and coupling constants ; 17O NMR chemical shifts and line widths ; Substituted 2- and 3-nitropyridines ; Molecular mechanics calculations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1H, 13C and 17O NMR spectra for 22 substituted nitropyridines were measured and their 1H NMR spectra were analysed. The most significant variations in the NMR parameters are found for isomeric hydroxy derivatives, owing to the possibility of keto-enol tautomerism. The prevalence of the keto form is observed in 2- and 4-hydroxy derivatives, while the 3-hydroxy derivative exists in its enol form. Among the three nuclei studied, 17O seems to be the best nucleus for probing the keto-enol tautomerism. No correlation is observed between the torsion angle of the nitro group and its 17O NMR chemical shift. Molecular mechanics calculations were performed to clarify the torsional energetics of the nitro group and the preferences for keto-enol tautomerism.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260290904
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  • 10
    Electronic Resource
    Electronic Resource
    1H, 13C and 17O NMR study of chlorovanillins and some related compounds (1992)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 30 (1992), S. 253-258 
    Details
    ISSN: 0749-1581
    Keywords: Vanillin and chlorovanillins ; 1H NMR chemical shifts and coupling constants ; 13C NMR chemical shifts and coupling constants ; 17O NMR chemical shifts ; Molecular mechanics calculations ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1H, 13C and 17O NMR chemical shifts and nJ(H,H), 1J(C,H) and 3J(C-6, H-formyl) spin - spin coupling constants of chlorinated vanillins (3-methoxy-4-hydroxybenzaldehydes) were determined. The variation in the long-range 4J(H,H) value between the formyl proton and an ortho-proton suggests that the ortho-substituent strongly forces the formyl group out of the aromatic plane. This can also be observed by considering the 3J(C-6,H-formyl) values and the 13C and 17O NMR chemical shifts. The 17O NMR chemical shifts show a linear correlation with the torsion angle of the formyl group calculated by molecular mechanics. The 13C and 17O NMR chemical shifts of the methoxyl group also possess strong predictive power in estimating the torsional characteristics of this group.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260300311
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