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  • Analytical Chemistry and Spectroscopy  (628)
  • 1980-1984
  • 1975-1979  (628)
  • 1950-1954
  • 1977  (628)
Collection
Keywords
Publisher
Years
  • 1980-1984
  • 1975-1979  (628)
  • 1950-1954
Year
  • 1
    Electronic Resource
    Electronic Resource
    Masthead (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977) 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090101
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  • 2
    Electronic Resource
    Electronic Resource
    13C magnetic resonance studies of reduced proaporphine alkaloids (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 8-12 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The natural abundance 13C magnetic resonance spectra of reduced proaporphines are reported, with complete assignments based on peak multiplicity and empirical calculations of chemical shifts. The chemical shift values of C-8, C-12 and C-7 are found to be strongly diagnostic of the spiro carbon configuration.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090103
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  • 3
    Electronic Resource
    Electronic Resource
    13C n.m.r. spectra of some pyrylium salts and related compounds (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 16-22 
    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 of several alkyl and phenyl substituted pyrylium perchlorates, together with related pyridine and pyridinium salts, are reported. The shifts in the isoelectronic series benzene, pyridine, pyrylium cation correlate well with charge densities calculated by INDO MO theory. Charge densities also account for the shift changes found at C-3, C-4 and C-5 for protonation of pyridine and 2,4,6-trimethylpyridine. The shift changes observed on protonation for C-2 and C-6, along the series pyridine, 2,4,6-trimethylpyridine and 2,4,6-triphenylpyridine can only be rationalized by consideration of both charge density and π-bond order changes. The effects of alkyl substitution on the shifts of the pyrylium cations are not accounted for by charge density changes. Empirical correlations of these shifts with literature data for the alkylbenzenes and the shifts of the phenyl substituted 6-membered heterocycles are discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090105
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  • 4
    Electronic Resource
    Electronic Resource
    Constituents of Satureia calamintha. Application of Eu(fod)3 to the assignments of the methyl resonances of triterpenes related to 12-urseneThis work was presented in part at the ‘Convegno 1975 di Chimica organica, Sezione Siciliana della S.C.I.’. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 29-34 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The n.m.r. spectra of triterpenoids related to 12-ursene have been examined using the shift reagent Eu(fod)3. The assignment of all the methyl resonances has been achieved for ursolic acid derivatives and the corresponding compounds of the 3-epi series, which have not been investigated previously. The additive shielding effects of various substituents on the methyl resonance frequencies have been deduced from the results.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090107
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic effects in some 3-substituted-2-cyclohexenones: A study by carbon-13 n.m.r. spectroscopy (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 49-52 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The carbon-13 n.m.r. spectra of some 3-substituted-2-cyclohexenones show very wide variations in chemical shift at C-3 that correlate with Pauling electronegativity χ, even wider variations at C-2 that correlate with the Taft resonance parameter σRº and almost no variation at C-1. These very different effects are shown to be consistent with the electronic distribution for these and related compounds revealed by other spectroscopic techniques. Reasons for the insensitivity of carbon-13 n.m.r. to configurational and conformational variation in simple enamino-ketones are discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090110
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  • 6
    Electronic Resource
    Electronic Resource
    Conformational analysis of N,N-diisopropylamides by combined use of n.m.r. lanthanide-induced shifts and conformational energy calculations (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 80-89 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new method of conformational analysis has been developed, in which energy minimization calculations are combined with lanthanide-induced shift data. First, exhaustive energy calculations are carried out on the free molecules in order to determine the conformations of lowest energy. Then, the coordinates of all low energy conformations or pairs of conformations are used in the pseudocontact shift equation for lanthanide-induced shifts in order to find which of the theoretically obtained conformation(s) gives the best agreement with experiment. The molecules complexed to the lanthanide shift reagent were N,N-diisopropylformamide (DIPF) and N,N-diisopropylacetamide (DIPA). Two different lanthanide shift reagents were used, Eu(fod)3Fod is the anion of 1,1,1,2,2,3,3-heptafluoro-7,7-dimethyl-4,6-octanedione-d27. and Pr(fod)3, in order to check the validity of the method. Proton magnetic resonance spectra were taken at 6 °C in carbon tetrachloride solution. The principal conformation found was different for each amide. DIPF was found to exist as a mixture of I (39 mol%) and II (61 mol%) with Eu(fod)3, and a mixture of I (37%) and II (63%) with Pr(fod)3. DIPA was found to exist as a mixture of I (79%) and IV (21%) with Eu(fod)3 and a mixture of I (87%) and IV (13%) with Pr(fod)3. For both molecules, the two conformations of lowest computed energy were also the pair which gave the best fit to the lanthanide shift reagent data. The location of the principal magnetic axis of the complex was found to lie between 0° and 14° from the lanthanide atom-oxygen atom bond axis. The technique of combining lanthanide shift reagent data with energy calculations shows great promise in conformational analysis.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090207
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  • 7
    Electronic Resource
    Electronic Resource
    Determination of 3J(31P31P) and 13C31P coupling constants in 1,6-diphosphatriptycene from carbon-13 n.m.r. lone pairs effects on 13C31P couplings (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 101-104 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 31P—31P and 13C—31P coupling constants in 1,6-diphosphatriptycene have been obtained from analysis of its proton decoupled 13C n.m.r. spectra. More accurate data, however, resulted from simultaneous analysis of the proton decoupled 13C spectra and 31P(13C) satellite spectra. The 13C—31P couplings are strongly influenced by the proximity and orientation of the phosphorus lone pair electrons. The first 31P—31P coupling in an aromatic diphosphine is reported.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090210
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  • 8
    Electronic Resource
    Electronic Resource
    Masthead (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977) 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090301
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  • 9
    Electronic Resource
    Electronic Resource
    The origin of aromatic solvent-induced shifts in 19F n.m.r. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 116-117 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Aromatic solvent-induced shifts (ASIS) in 19F n.m.r. spectra of several organic fluoro compounds have been determined in several solvents. 19F n.m.r. signals of unsaturated fluoro compounds in C6F6 and C6H6 show excess high field shifts corresponding to the term σc (solvent shift caused by chemical interactions). The mechanism of this shift is discussed in connection with the presence of an F-π interaction. A thermal study also supports this idea.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090214
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  • 10
    Electronic Resource
    Electronic Resource
    13C n.m.r. spectra of rotameric dimethyl 1-isopropyldibenzo[b,e]bicyclo[2.2.2]octatriene-7,8-dicarboxylate: Non-equivalency of carbons along the rotational axisSee Ref. 1. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 118-120 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. spectra of dimethyl 1-isopropyldibenzo[b,e]bicyclo[2.2.2]octatriene-7,8-dicarboxylate disclose the existence of both dl and meso isomers, whereas 1H n.m.r. spectra were interpreted by the sole existence of the former. Characteristic chemical shifts for the rotamers were found, among others, for carbons along the rotational axis. The non-equivalence is most probably attributed to the difference in geometry about the carbons in question. An unusual fact was also that the more compressed methyl carbon of the isopropyl group gives a signal at higher field.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090215
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  • 11
    Electronic Resource
    Electronic Resource
    13C spectra of some vicinal dimethylene derivatives of cyclic hydrocarbons (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 121-124 
    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 of cyclic dimethylene compounds were determined and interpreted. It is suggested that steric compression leads to additional shielding of the exo-methylene group, the chemical shifts of this group being a useful measure of the amount of steric hindrance.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090302
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  • 12
    Electronic Resource
    Electronic Resource
    Résonance Magnétique Dynamique du Carbone: IVPartie III: G. J. Martin et J. P. Gouesnard, Tetrahedron Lett. 4254 (1975). - Application à l'Étude Conformationnelle des Thiourées (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 125-126 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: A study by 13C n.m.r. of a series of thioureas gives information about the conformational equilibrium. Hindered rotation of the tert-butyl groups is observed. Substituent effects are examined.
    Notes: Une étude par spectroscopie 13C d'une série de thiourées est réalisée. Des informations sont obtenues sur l'équilibre conformationnel. Une rotation empěchée des groupes tert-butyle est mise en évidence. Les effets de substituant sont examinés.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270090303
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  • 13
    Electronic Resource
    Electronic Resource
    13C shieldings of several diacetylenic alcohols (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 141-144 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C spectra of several conjugated diynols and symmetrical diynediols, represented by the parent compounds 2,4-pentadiyn-1-ol and 2,4-hexadiyne 1,6-diol, respectively, have been determined and individual resonances assigned. The data show close similarities to those observed with related 2-yn-1-ols. Mutual shielding interactions between the conjugated triple bonds result in upfield shifts of both the α- and β-sp-hybridized carbon nuclei by c. 4.5 ppm, relative to the ethynyl prototype. The deshielding γOHπ effect induced by the hydroxyl group at the interior sp-hybridized carbons is discussed.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090306
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  • 14
    Electronic Resource
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    Nuclear magnetic resonance of oriented molecules in lyotropic liquid crystalline media: Pyridine, 4-cyanopyridine and benzonitrile (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 148-150 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton distance ratios for pyridine, benzonitrile and 4-cyanopyridine have been obtained in a potassium laurate lyotropic mesophase and compare favorably with values for different thermotropic solvents. Order matrices indicate a preference for the C2v symmetry axis of the molecules to be aligned along the optical axis of the mesophase.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090308
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  • 15
    Electronic Resource
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    Unusual temperature effects on the non-equivalence of geminal methyl groupsSee Ref. 1. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 151-154 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geminal anisochronism (Δδ) of the isopropyl methyl groups in the 1H n.m.r. spectrum of N-[2-methyl-1-(1-naphthyl)propylidene]benzylamine showed unusually pronounced temperature and solvent effects. It is noteworthy that both accidental and dynamic equivalences were encountered. Slow rotation around the naphthyl-imino bond is responsible for the diastereotopic nature of the geminal methyl groups, and possible reasons for the temperature and solvent effects are considered. Surprisingly, the temperature effect was not reflected in the 13C anisochronism of the methyl carbon nuclei. These observations underline the need for caution in drawing firm conclusions from variable temperature studies on geminal non-equivalence.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/mrc.1270090309
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  • 16
    Electronic Resource
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    Deuterium isotope effects in solutions of 2,4-pentanedione (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 157-159 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton and deuterium n.m.r. measurements in acetylacetone and 3,3-d2-acetylacetone are reported. Deuterium-isotope effects on chemical shifts and keto-enol equilibria as a function of concentration in the two solvents triethylamine and pyrrole are determined. A strong solvent concentration dependence for d-isotope effects is observed in triethylamine; in pyrrole no dependence is obtained. The results are interpreted in terms of an equilibrium between the symmetrical (C2v) and asymmetrical (Cs) enolic forms in acetylacetone. The usefulness of 2H n.m.r. for the study of exchange processes is demonstrated.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270090311
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  • 17
    Electronic Resource
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    Aufspaltungseffekte höherer Ordnung in 1H-CW-off-resonance-entkoppelten 13C-NMR-spektren (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 164-166 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: A simple model is employed to estimate additional splittings due to higher-order effects in off-resonance proton-decoupled 13C n.m.r. spectra.
    Notes: Zusätzliche Aufspaltungen, die durch Effekte höherer Ordnung in 1H-off-resonance-entkoppelten 13C-NMR-Spektren hervorgerufen werden, können mit Hilfe eines einfachen Modells abgeschätzt werden.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090313
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  • 18
    Electronic Resource
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    Proton shielding increment values for the benzenesulfonyl group in saturated and unsaturated sulfones (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 175-176 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some alkyl and alkenyl phenyl sulfones have been examined and the additive proton shielding increments calculated for the benzenesulfonyl group.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090315
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  • 19
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    Transmission of substituent effects through unsaturated systems. I - relative magnitudes of proton and carbon substituent chemical shifts in ethylenes, butadienes, α-enones and benzenes (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 181-184 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The carbon-13 shifts of C-1, C-2 and C-3 are determined in a series of 1-cyclohexen-3-ones substituted in position 1. Linear relationships are demonstrated between the substituent chemical shifts of corresponding carbons in substituted ethylenes, butadienes, α-enones and benzenes. The substituent chemical shifts of proton H-2 are also reported and correlated with those of corresponding protons in ethylenes and benzenes. The slopes of the lines for the carbons directly linked to the substituent are close to unity, showing a relative independence of the substituent effect for this nucleus from the variation of the unsaturated framework. In contrast to this, the transmission of the substituent effect through one double bond (nuclei β to the substituents) decreases as the number of conjugated π bonds in the whole structure increases. This relationship is interpreted as being due to the ability of an unsaturated system to spread the variation of π electron density induced by the substituent.
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    URL: http://dx.doi.org/10.1002/mrc.1270090402
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  • 20
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    Etude par RMN 1H des effets de solvant sur les déplacements chimiques et les couplages vincinaux des benzothiénopyridines (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 185-192 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The solvent/solute interactions of four isomeric benzothienopyridines (parent compounds) have been investigated by 1H n.m.r. A close study of the second-order spectra shows: (i) a preferential orientation of the solvent molecules (acetone) surrounding the pyridine ring; (ii) large variations in the coupling constants of the benzenic part of the benzothienopyridines as a function of the solvent; (iii) a preferential interaction of the pyridine ring in collision complexes with benzene. These results can be applied to a comparative study of the complexes between DNA base pairs and intercalating derivatives.
    Notes: L'étude des interactions solvant/soluté des quatre benzothiénopyridines isomères a été entreprise par RMN 1H. Le calcul des spectres au second ordre permet de révèler: (i) dans l'acétone une orientation préférentielle des molécules de solvant au niveau du cycle pyridinique; (ii) une forte variation des couplages de la partie benzénique en fonction de la nature du solvant; (iii) une interaction préférentielle du cycle pyridinique dans les complexes de collision du benzène. Ces résultats peuvent ětre transposés aux interactions hétérocycles azotés/bases appariées de l'ADN (intercalation).
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/mrc.1270090403
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  • 21
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    Carbon-13 nuclear magnetic resonance spectra of some aromatic diterpenoids (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 203-209 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C n.m.r. studies of a series of tricarbocyclic ring C aromatic diterpenoids using proton-noise and single-frequency off-resonance decoupling, partially relaxed Fourier transform techniques, shift reagents and specifically labelled derivatives have permitted unequivocal assignments of almost all signals. The shieldings caused by oxygenation of C-18 and C-19 and by introduction of various substituents in the aromatic ring are discussed. It is concluded that the 13C n.m.r. data are sufficiently characteristic to allow stereochemical assignments. Some effects of deuterium substitution on the carbon resonances are presented.
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    URL: http://dx.doi.org/10.1002/mrc.1270090406
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  • 22
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    77Se n.m.r. studies of organoselenium compounds: III - substituent effects in 4,4′-disubstituted diphenyl selenides and 4,4′-disubstituted diphenylmethanes studied by 1H, 13C and 77Se spectroscopy (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 213-217 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 77Se N.m.r. spectra of 4,4′-disubstituted diphenyl selenides have been obtained. The chemical shifts could be correlated with substituent constants of the Hammett type or with Swain and Lupton two-parameter equations. No correlations were observed between these 77Se shifts and the 13C shifts of the CH2 group of 4,4′-disubstituted diphenylmethanes, the latter shifts showing no correlation with substituent constants. On the other hand linear correlation was observed between the 77Se shifts of the 4,4′-disubstituted diphenyl selenides and the 1H shifts of the CH2 group of the diphenylmethanes, the 13C shifts of their 1-carbons and the 19F shifts of 4-substituted fluorobenzenes.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/mrc.1270090408
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  • 23
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    A caution regarding the use of LAOCOON III for AA′BB′ spin systems (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 224-228 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It has been found that LAOCOON III can fail to converge for some strongly coupled AA′BB′ spin systems unless trial coupling constants and chemical shifts within a few tenths of a Hz of the real parameters are used to initiate the iteration. This problem seemed linked to those spin systems possessing two or more pairs of energy levels which are nearly degenerate. In the cases where LAOCOON III failed, the program NMRENIT always yielded the correct, converged, iterative solution even with completely arbitrary starting parameters. The latter program also appears to accomplish a given number of iterations with an AA′BB′ system roughly three times as fast as the former program.
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    URL: http://dx.doi.org/10.1002/mrc.1270090410
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  • 24
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    Steric gamma effect on 29Si shielding in (CH3)3Si—O—C—R groups (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 239-240 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that a γ-methyl group causes approximately a 3 ppm upfield shift of the silicon resonance in (CH3)3Si—O—C—CH3 fragments. It is estimated that polar effects contribute about 0.8 ppm to this shift leaving a net steric γ upfield shift of 2 ppm. Variations around these average values are interpreted by different conformer populations, the importance of which are illustrated by the shifts in trimethylsiloxy derivatives of adamantane.
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    Masthead (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977) 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/mrc.1270090501
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    Calculation of some 13C nuclear screening constants (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 241-247 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C screening constants and their anisotropies are calculated within the CNDO/S framework by using gauge dependent atomic orbitals in the molecular orbital description. The calculations include the excited singlet states which are mixed with the ground state by an external magnetic field. Reasonable agreement with available experimental data is obtained in most cases. Comparisons with some ab initio results are also made.
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    Interactions intramoléculaires. XXVIIPartie XXVI: Réf. 1. - Etudes structurales en série bicyclo[4.1.0]heptanique (effets d'anisotropie sur les déplacements chimiques du proton; constantes de couplage et équilibres conformationnels) (1977)
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    Organic Magnetic Resonance 9 (1977), S. 260-268 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: All the 1H n.m.r. parameters of the following derivatives of 1,6-dimethylbicyclo[4.1.0]heptane are determined: 3,4-dimethoxycarbonyl (3 diastereoisomers), cis- and trans-3-methoxycarbonyl-2,2,5,5-d4, cis- and trans-3-methyl-3-methoxycarbonyl; the cis- and trans-1,5,5-trimethylbicyclo[4.1.0]-3-heptanols are studied in the same way. The different chemical shifts are correlated with the aid of a collection of empiral increments. The conformational equilibria are determined from the vicinal coupling constants; the conformational free energies of the COOCH3 group are evaluated; the part played by gauche interactions is considered.
    Notes: Tous les paramètres RMN sont déterminés pour les dérivés suivants du diméthyl-1,6 bicyclo[4.1.0]heptane: diméthoxycarbonyl-3,4 (3 diastéréoisomères), méthoxycarbonyl-3 (d4-2,2,5,5) cis et trans, méthyl-3 méthoxycarbonyl-3 cis et trans; les triméthyl-1,5,5 bicyclo[4.1.0]heptanols-3 cis et trans ont été également étudiés. Les divers déplacements chimiques sont corrélés grǎce à un ensemble d'incréments déterminés empiriquement. Les équilibres conformationnels sont précisés à partir des constantes de couplage vicinales; les enthalpies libres conformationnelles du groupement COOCH3 sont évaluées; le rǒle des interactions gauches est considéré.
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    Interactions intramoléculaires. XXVIPartie XXV, Réf. 16. - Constantes de couplage et hétérogénéités conformationnelles dans une série de R-3 et R-5 cyano-4 cyclohexènes deutériés (R=méthyl ou t-butyl) (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 253-259 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: For trans-3-R- and 5-R-1-acetoxy-4-cyanocyclohexene-6,6-d2 the molar fractions of diequatorial conformers are 0.83 (3-methyl), 0.68 (5-methyl), 0.57 (3-tert-butyl) and 0.55-0.69 (5-tert-butyl). For the last two compounds the values of the coupling constants are in agreement with the hypothesis of an ee⇄aa equilibrium. For the cis isomers, the molar fractions of equatorial alkyl conformers are 0.76 (3-methyl and 5-methyl) and 1.0 (3-tert-butyl and 5-tert-butyl). The cis-1-acetoxy-3-tert-butyl-4-methoxycarbonyl-cyclohexene presents a conformational heterogeneity. The conformational free energy of the methyl group in position 4 has been evaluated as -0.6 kcal mol-1 (2.5 kJ mol-1).
    Notes: Pour les R-3 et R-5 acétoxy-1 cyano-4 cyclohexène D2-6,6 trans, les fractions molaires des conformères diéquatoriaux ont été évaluées: 0,83 (méthyl-3), 0,68 (méthyl-5), 0,57 (t-butyl-3) et 0,55-0.69 (t-butyl-5). Pour les deux derniers composés, les valeurs des constantes de couplage sont compatibles avec l'hypothèse d'équilibres ee⇄aa. Pour les isomères cis, les conformères à groupement alkyle équatorial sont prédominants (fraction molaire 0,76 pour méthyl-3 et méthyl-5) ou exclusifs (t-butyl-3-butyl-5). Par contre, l'acétoxy-1 t-butyl-3 méthoxycarbonyl-45 cyclohexène cis présente une hétérogénéité conformationnelle. L'enthalpie libre conformationnelle du groupement méthyle en position 4 est évaluée à -0,6 kcal mol-1 (2,5 kJ mol-1).
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    The gear effect. VIIFor Part VI see Ref. 1. - Conformational analysis of methyl N,N-diisopropylcarbamate, its thiol and diseleno analogues. An experimental proof for a two-step conformational interconversion mechanism (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 276-280 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformations of the isopropyl groups and the barriers to conformational interconversion in methyl N,N-diisopropylcarbamate, its thiol and seleno analogues have been studied by 1H d.n.m.r. In the diselenocarbamate, complete bandshape analysis of the Se-methyl proton signals proves unequivocally that the conformational interconversion takes place by rotation of one isopropyl group at a time rather than by a concerted rotation of both groups. The populations and barriers observed for the new compounds fit well into the general scheme found previously for other N,N-diisopropylamides and -thioamides.
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    13C n.m.r. chemical shifts in aliphatic alcohols and the γ-shift caused by hydroxyl and methyl groups (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 351-354 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Empirical correlations for the prediction of the chemical shifts of the carbon atoms in aliphatic alcohols are presented. Structural and conformational effects contributing to the 13C chemical shifts of γ-carbons are discussed.
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    Carbon-13 n.m.r. studies. Part 66 - 13C spectra of several methyl, hydroxymethyl and carboxylic acid derivatives of bicyclo[2.2.1]heptane and bicyclo[2.2.2]octane (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 360-366 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of a series of 52 substituted norbornanes, norbornenes, bicyclo[2.2.2]octanes and -octenes have been recorded to examine the stereochemical effects of closely neighboring substituents on the carbon shieldings of these well-defined molecular frameworks. These moderately rigid skeletons permit detailed examination of a variety of orientations of substituents and, in this study, attention has been focused on a series of vicinally substituted systems. The substituents include methyl, hydroxymethyl and carboxylic acid groups for comparison with earlier data for several bicyclic alcohols and hydrocarbons, from which conclusions regarding the conformational preferences of the hydroxyl group may be drawn. The deviations of the observed shieldings from those predicted by simple additivity follow definite patterns which should be useful for stereochemical assignments in related systems.
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    Determination of the conformation of 1,4-diheterocyclanes. I - The 1H n.m.r. spectrum and ring conformation of 3-methyl-2-oxo-1,4-dioxepane (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 379-381 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 1H n.m.r. spectrum of 3-methyl-2-oxo-1,4-dioxepane was recorded at 300 and 60 MHz. The ring conformation was considered in terms of the spectral parameters and shown to be a twisted boat where the lactone grouping is approximately planar.
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    F. W. Wehrli and T. Wirthlin. Interpretation of carbon-13 NMR spectra. Heyden, London, 1976. xiv+310 pp. $18.50 (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. iii 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    BjÖrn Lindman and Sture Forsén. Chlorine, bromine and iodine NMR. Physico-chemical and biological applications. Volume 12 of NMR basic principles and progress. P. Diehl, E. Fluck and R. Kosfeld (Editors) Springer-Verlag, Berlin-Heidelberg-New York, 1976. 368 pp. Cloth $39.40 (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. iii 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
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    M. M. Pintar (Editor). Introductory essays. Volume 13 of NMR basic principles and progress, P. Diehl, E. Fluck and R. Kosfeld (Editors) Springer-Verlag, Berlin-Heidelberg-New York, 1976. 154 pp. $29.60 (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. iv 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
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    Meeting (1977)
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    Organic Magnetic Resonance 9 (1977), S. iv 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
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    Masthead (1977)
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    Organic Magnetic Resonance 9 (1977) 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    13C n.m.r. spectra of steroidsPart 69 in the series 13C n.m.r. Studies. For Part 68 see Ref. 77.  - a survey and commentary (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 439-464 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The literature on 13C n.m.r. examinations of steroids has been reviewed and the shielding data for over 400 examples are tubulated. The assignments for each compound have been considered and, where necessary, revised in the light of more recent evidence and for consistency throughout each series. The methods available for assignments are reviewed and, in many cases, illustrated with specific examples. The major practical features concerning 13C studies of steroids are discussed as a guide to the use of the technique. From the main body of shielding data, an extensive set of substituent effects has been generated to aid the examination of new systems. The utility and the limitations of these effects are described.
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    Carbon-13, proton spin-spin coupling constants in some 2-substituted propanes (1977)
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    Organic Magnetic Resonance 9 (1977), S. 473-476 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13, proton coupling constants have been measured in eighteen different 2-substituted propanes. 1J(C-2,H) shows variations similar to those observed previously for monosubstituted methanes. 2J(C-2,H) is essentially independent of the substituent at C-2, while 2J(C-1,H) varies over a range of at least 5 Hz. The latter coupling constant becomes more positive as the electronegativity of the substituent increases while 3J(CH) decreases as the electronegativity of the substituent increases. The observed trends in nJ(CH) are compared with those calculated using semi-empirical molecular orbital theory at the INDO level of approximation.
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    Calculations of the 13C nuclear screening tensors for coumarin and some methoxycoumarins (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 477-479 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: INDO calculations are reported of the 13C nuclear screening tensors in coumarin and some of its methoxy derivatives. Calculations based upon a linear combination of gauge dependent atomic orbitals and those using an uncoupled Hartree-Fock approach are described. Comparison with the results of less sophisticated calculations shows that changes in the excitation energies, bond orders and the 〈r-3〉2p term are together responsible for determining the 13C chemical shifts.
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    Nuclear magnetic resonance studies of 1,3-butadienes. IXPart VIII is Ref. 1 but was incorrectly entitled Part VII. The correct Part VII is Ref. 2. - The 1H spectra of isoprene and related compounds (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 483-488 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
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    Notes: Full analyses of the five-spin 1H n.m.r. spectra for the diene protons of isoprene, ethylbutadiene and β-myrcene under conditions of decoupling the sidechain α-protons are reported. The data are discussed in terms of spin-spin coupling mechanism and molecular conformation. The fully-coupled spectra of the compounds were also examined and coupling information obtained.
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    An 1H n.m.r. study of complexation and self-association processes in the ternary system: tert-butyl alcohol-acetone-cyclohexane (1977)
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    Organic Magnetic Resonance 9 (1977), S. 489-490 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The hydroxyl proton chemical shifts of tert-butyl alcohol, dissolved in acetone and in binary mixtures of acetone with cyclohexane, have been measured as functions of concentration at temperatures of 20, 35, 50 and 60 °C. Using both the equilibrium constant and the quasi-lattice methods for the interpretation of experimental data, the thermodynamic parameters of self-association and complexation have been determined, and their dependences on the solvent composition have been analysed. The chemical shifts of the hydroxyl proton obtained in the complexes and the thermodynamic parameters of complexation of tert-butyl alcohol with acetone-d6 proved to be the same as for the tert-butyl alcohol-acetone system.
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    Identification by e.s.r. spectroscopy of pentyloxyphenylnitroxyl and diphenylnitroxyl radicals during the reaction of aniline and pentyl nitrite (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 494-496 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The e.s.r. signal observed during the reaction of aniline and pentyl nitrite in benzene is shown to be due not to phenyldiazoxyl (Ph—N=N—O·), as previously reported, but to a mixture of pentyloxyphenylnitroxyl and diphenylnitroxyl radicals, this assignment being made with the aid of deuterium labelling and on the basis of their observed hyperfine coupling constants and g values.
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    The axial/equatorial preference of the diphenylphosphino group bonded to the phosphorus of a 2-oxo-1,3,2-dioxaphosphorinanyl ring (1977)
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    Organic Magnetic Resonance 9 (1977), S. 497-498 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton, 13C and 31P n.m.r. spectra of the diastereoisomeric 2-diphenylphosphino-2-oxo-4-methyl-1,3,2-dioxaphosphorinans indicate that the diphenylphosphino group is essentially axial for the trans isomer, whereas it is predominantly equatorial in the case of the cis isomer.
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    Conformational study of phosphoserine in aqueous solution. I - 13C n.m.r. results (1977)
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    Organic Magnetic Resonance 9 (1977), S. 504-507 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C chemical shifts and coupling constants of phosphoserine in aqueous solutions were studied as a function of pH values. Carboxyl and α-amino titration shifts agree with those observed in amino acids. The analysis of the coupling constants indicates that for rotation about the (C)—C—O—(P) axis the trans conformer predominates for all pH values. The fractional population of the gauche conformer reaches a maximum at pH=8.
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    RMN du 13C de Bromo et de Fluoro Cyclanones à Structure Contrainte: Variation des Effets α et γ en Fonction des Facteurs Stériques et de la Nature de l'Halogène (1977)
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    Organic Magnetic Resonance 9 (1977), S. 512-517 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: 13C n.m.r. spectra of various halo-bicyclo[3.2.1]octan-3-ones and 7,7-dimethylbicyclo[3.1.1]heptan-3-ones are described. It is possible to correlate in an empirical way the α and γ effects with the geometric features of these molecules. Thus, the reflex and anti-reflex effects can be studied by 13C n.m.r. spectroscopy.
    Notes: On décrit les spectres de RMN du 13C de diverses halogéno bicyclo[3.2.1]octanone-3 et diméthyl-7,7 bicyclo[3.1.1]heptanone-3. S'il s'avère impossible de faire des corrélations systématiques au niveau des effets β, il est par contre possible de relier semi-quantitativement les effets α et γ aux facteurs géométriques. La RMN du 13C permet ainsi d'appréhender les effets réflexe et anti-réflexe.
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    Le Spectre de L'Alcool Propargylique en Fonction du pH. Un Exemple de Transferts Protoniques Complexes sur un Diacide Organique (1977)
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    Organic Magnetic Resonance 9 (1977), S. 523-527 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Dimethyl sulphoxide (DMSO) is used as a solvent to investigate the kinetic acidity of very weak organic diacids by 1H d.n.m.r. An inspection of the spectrum of propargyl alcohol as a function of the pH allows the assignment of various proton transfer mechanisms:
    Notes: Le diméthylsulfoxyde (DMSO) est utilisé comme solvant pour étudier l'acidité cinétique de très faibles diacides organiques par RMN du proton. Un examen du spectre de l'alcool propargylique en fonction du pH met en évidence less mécanismes de transfer suivants:.
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    Spectroscopic characterization of some chlorinated tricyclic hydrocarbons of the C10 series: Chlordanes, chlordenes and nonachlors (1977)
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    Organic Magnetic Resonance 9 (1977), S. 536-542 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13 and proton nuclear magnetic resonance (n.m.r.) spectra of ten chlorinated hydrocarbons, which are components of technical chlordane and one chlordane metabolite, were examined. For chlordene, dichlorochlordene, cis- and trans-nonachlor, and cis- and trans-chlordane, whose chemical structures are well-established, the relationships between the n.m.r. parameters and these structures were investigated. The results allow confirmation of proposed structures for α-, β-, and γ-chlordene. A structure, corresponding to 2,4,5,5,6,7,8,8-octachloro-2,3,3a,4,5,7a-hexahydro-1,4-methano-1-H-indene, is proposed for another chlordane component, previously known only as Compound K.
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    A 13C n.m.r. study of the charge-transfer complexes between o-chloranil and some aromatic electron donors (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 543-545 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of complexes between o-chloranil and aromatic electron donors were studied. Complexation leads to a general diamagnetic shift of the 13C n.m.r. signals for the acceptor (o-chloranil), but for signals from the 13C nuclei in the donors both diamagnetic and paramagnetic shifts are found.These phenomena are thought to be the result of competing anisotropy and charge-migration effects. Charge migration in o-chloranil complexes appears to be more important than in corresponding 1,3,5-trinitrobenzene complexes.
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    A new stable spiropyranic aminyloxide (nitroxide) (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 553-554 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The N-hydroxy-spiropyran 1-hydroxy-3-oxoindoline-2-spiro-4′-[2′,6′-diphenyl-4′ H-pyran], prepared according to Van Allan et al. starting from a 4-methyl substituted pyrylium salt, can be readily oxidized to the corresponding aminyloxide. This can be obtained in the crystalline state and may be kept as such for years without modification. The e.s.r. spectra were investigated in the solid and in solution.
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    Zur theoretischen Interpretation von NMR-chemischen Verschiebungen tetrakoordinierter zentralatome. IVTeile 1-3 s. Lit. 1-3. - CNDO/2-Berechnungen von 29Si-NMR-chemischen Verschiebungen. Der Einfluß der ΔE-Näherung (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 64-68 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the basis of the CNDO/2 method paramagnetic screening constants of the central atom of tetrasubstituted silicon compounds of the type Me4-nSiXn (X = F, OMe, NMe2, C1) are calculated, both with and without ΔE approximation. The results are compared with the experimental 29Si n.m.r. chemical shifts. The ‘averaged excitation energies’ ΔE obtained from the comparison of calculated values depend on the charge of the central atom and cannot be considered to be constant for quantitative studies.
    Notes: Auf der Basis des CNDO/2-Verfahrens werden paramagnetische Abschirmungskonstanten für das Zentralatom tetrasubstituierter Siliciumverbindungen Me4-nSiXn (X = F, OMe, NMe2, C1) mit und ohne ΔE-Näherung berechnet und mit den experimentellen 29Si-NMR-chemischen Verschiebungen verglichen. Die aus dem Vergleich der berechneten Werte erhaltenen ‘mittleren Anregungsenergien’ ΔE sind von der Ladung am Zentralatom abhängig und können für quantitative Betrachtungen nicht als konstant angesehen werden.
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    The rα-structure of partially oriented m-dichlorobenzene as determined from its proton magnetic resonance spectrum including the carbon-13 satellites (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 98-100 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The proton spectrum, including 13C satellites at natural abundance, of partially oriented m-dichlorobenzene was analysed. Carbon-carbon, carbon-hydrogen and hydrogen-hydrogen internuclear distance ratios, as well as bond angles were derived and corrected for harmonic vibrations (rα-structure).
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    1H- und 13C-NMR-untersuchungen an dibromoxabicyclo[n.2.1]alkanen (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 105-107 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The 1H n.m.r. spectra of some dibromooxabicyclo[n.2.1]alkanes are discussed for the determination of the configuration and conformation. The 13C n.m.r. spectra confirm the observed stereochemistry. With increasing ring size the 13C n.m.r. chemical shifts of the hetero atom substituted C-atoms C-1 and C-2 move steadily to lower fields.
    Notes: Die 1H-NMR-Spektren einer Reihe von Dibromoxabicyclo[n.2.1]alkanen werden zur Bestimmung der Konfiguration und Konformation herangezogen. Die 13C-NMR-Spektren bestätigen die ermittelte Stereochemie. Mit zunehmender Ringgröße verlagern sich die 13C-chemischen Verschiebungen der heteroatomsubstituierten C-Atome kontinuierlich nach niederem Feld.
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    13C n.m.r. spectra of N,N-dialkylamides (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 108-112 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13 n.m.r. spectra of formic, acetic, propionic and butyric acid amides with N,N-di-n-alkyl substituents have been completely assigned with the aid of extensive double resonance experiments. The data obtained were used to study long range steric effects on chemical and solvent shifts.
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    Carbon-13 spin-lattice relaxation times as a probe for the study of electron donor-acceptor complexes (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 113-115 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C spin-lattice relaxation times (T1's) are reported for C-3 of 2-methylindole (methyl,3-13C2) as a function of the concentration of added 1,3,5-trinitrobenzene at 35°C in 1,2-dichloroethane. The observed decreases in T1, with increasing concentrations of 1,3,5-trinitrobenzene, are interpreted in terms of longer time-averaged correlation times which result from (a) the formation of increasing amounts of electron donor-acceptor complex and (b) increases in viscosity. An equation is derived which makes it possible to obtain estimates of the equilibrium constant for complex formation, and the spin-lattice relaxation time of the complex, from the observed T1's and viscosity measurements. From the data obtained, values of 6.4 × 10-12 and 14.1 × 10-12 s rad-1 were calculated for the effective correlation times (at 35°C and 0.686 centipoise) and 0.21 and 0.28 nm for the effective radii of free and complexed donor respectively.
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    1H n.m.r. study and conformation of 3,3-dimethyl-3-sila-1-heterocyclohexanes and derivatives (heteroatom SiCl2, SiMe2, O, NMe, S, Se, Te) (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 127-132 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is found that the basic form of the 3,3-dimethyl-3-sila-1-heterocyclohexane family (heteroatom X = O, NMe, S, Se, Te, SiMe2, SiCl2) is the chair, having ring torsion angles in the aliphatic region tending to be somewhat more puckered (up to 7°) than in cyclohexane, except next to Si when the other heteroatom is relatively small. The 5-tertiarybutyl-, 6-methyl- and 2-phenyl derivatives are all anancomeric, except for the latter two derivatives when X = NMe. A 5-tertiarybutyl group causes an additional deformation, e.g. an increased puckering of the aliphatic C-4—C-5—C-6 region (buttressing effect). Other 1H n.m.r. features are discussed in detail, and the behaviour of the 3-sila-1-heterocyclohexanes is compared with other 1,3-diheterocyclohexanes.
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    Benzofurobenzthiazole: VI - 1H- und 13C-NMR-Spektren von 2-Aminobenzofuro[2,3-f] benzthiazol und 2-Aminobenzofuro[2,3-e]benzthiazol im Vergleich mit Dibenzofuran und 2-Aminobenzthiazol (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 133-140 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Cyclization of 3-dibenzofurylthiourea under the conditions of the Hugershoff reaction gives the linear structure 1. 1H n.m.r. and 13C n.m.r. spectra of the two isomeric aminobenzofurobenzothiazoles (1 and 3), recorded at 220 MHz, 60 MHz and 22,62 MHz respectively, were used as aids for the structure determination. The magnetic parameters were obtained partly by first-order analysis and partly by simulation of spectra using LAOCOON 3. The assignments were made by comparing the chemical shifts and coupling constants with those of the parent compounds dibenzofuran (4a) and 2-aminobenzothiazole (5c). In so far as the assignments of 1H n.m.r. and 13C n.m.r. frequencies of the parent compounds themselves were unknown or supported by analogy only, they have been determined using experimental criteria such as deuterium substitution and investigation of changes in chemical shifts caused by derivation.
    Notes: Durch Cyclisierung von 3-Dibenzofurylthioharnstoff unter Bedingungen der Hungershoff-Reaktion entsteht ein Isomers, das die lineare Struktur 1 besitzt. Zur Entscheidung dienten die 1H-NMR- und 13C-NMR-Spektren der zwei isomeren Aminobenzofurobenzothiazole (1 und 3), aufgenommen bei 220 MHz, 60 MHz und 22,62 MHz. Die magnetischen Parameter ergaben sich teils durch Spektreninterpretation nach den der der Regeln ersten Ordnung, teils durch Spektrensimulation mit Hilfe von LAOCOON 3; eine Zuordnung der Resonanzen gelang durch den Vergleich der chemischen Verschiebungen und Kopplungskonstanten mit denen der Stammkörper Dibenzofuran (4a) und 2-Aminobenzthiazol (5c). Soweit die Zuordnungen der Stammkörper selbst unbekannt waren oder allein durch Analogieschluß erfolgten, sind sie durch experimentelle Kriterien bestimmt worden, wie durch Deuterium-Substitution oder durch Untersuchung der Veränderungen der chemischen Verschiebungen bei Derivatisierung.
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    Constantes de couplage vicinales à travers deux hétéroatomes: III - Calculs théoriques et mesures expérimentales dans les hydrazides enrichies en 15N (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 145-147 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Different calculations, among them those utilizing the finite perturbation theory with INDO wave functions, have been effected to calculate the value of the 3J(1H—N—N—1H) coupling constant in hydrazides as a function of the dihedral angle. Experimental coupling constants have been compared with calculated ones in order to determine the conformation around the N—N bond. The first example of a 2J(1H—N—15N) coupling is described.
    Notes: Divers calculs, dont celui utilisant la méthode des perturbations finies avec des fonctions d'onde INDO, ont été effectués pour calculer la valeur du couplage 3J(1H—N—N—1H) dans les hydrazides en fonction de l'angle dièdre. Les résultats expérimentaux (1H, 13C, 15N) sont examinés à la lumière de ces calculs. Le premier exemple d'un couplage 2J(1H—N—15N) est décrit.
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    The additivity of substituent effects upon J(FF) in polysubstituted fluorobenzenes: An update (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 155-156 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Substituent effects upon 3J(FF) are demonstrated to be additive, and a previous analysis of 4J(FF) and 5J(FF) in polysubstituted fluorobenzenes is updated.
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    N.m.r. spectra of prostaglandin metabolites and precursors and of related pyrazoline adducts (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 160-163 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of the major human urinary metabolite of prostaglandin PGE2 and PGE1 are discussed together with some unsaturated precursors. Δ-2-Pyrazolines, formed by addition of diazomethane to the 11-oxo dienediones in this series, were identified by 13C and 1H n.m.r. and by other physical methods.
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    1H n.m.r. spectra of 6-acetoxy-2,4-cyclohexadienones (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 167-174 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1H n.m.r. spectra of 36 derivatives of 6-acetoxy-2,4-cyclohexadienones were analysed. All available evidence indicates that all members of the series have similar conformations which do not depart significantly from planarity. Substituent-induced chemical shifts and interproton coupling constants correlate well with those in the analogously substituted ethylene and benzene derivatives. In particular, it appears that a substituent on the central carbon atom exerts a similar influence on 4J(HH) across a ‘W’ path when the three intervening carbon atoms are a part of a benzene ring, an allylic system (i.e. sp3-sp2-sp2), a localized sp2-sp2-sp2 system or a saturated (i.e. sp3-sp3-sp3) system.
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    13C, 13C coupling constants and 13C chemical shifts of aromatic carbonyl compounds. Effects of ortho- and peri-interactions involving the carbonyl substituent (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 649-658 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13 n.m.r. data have been determined for a series of 26 aromatic carbonyl compounds including benzoyl, naphthoyl and pyrenoyl derivatives 13C labelled in the carbonyl group. Doubly labelled anthraquinone has also been included. The compounds investigated comprise non-hindered molecules and molecules in which the carbonyl substituent is subject to ortho- or peri-interactions affecting conjugation of the carbonyl group with the aromatic ring. The dependence of long range 13C,13C coupling constants involving the carbonyl carbon, in particular 2J and 3J, on steric conditions is discussed, as is the possibility of deciding on the orientation of the carbonyl bond. The following results have emerged. 2J(s-t)〉2J(s-c) for ketones and aldehydes, and the reverse is valid for acids and acid derivatives. (s-t and s-c refer to the orientation of the C=O group relative to the aromatic bond in question with respect to the connecting single bond). For ketones 3J(t,s-c)〈3J(t,s-t), and both of these 3J(t) values decrease with increasing angle of twist, θ, about the single bond, whereas 3J(c,s-c) increases with θ. For acids and acid derivatives no similar regularity was found. (The initial t and c refer to the geometry of the three-bond coupling path). Generally it is found that 3J(t)〉3J(c) and 3J(t)〉2J, confirming earlier results. Theoretical calculations on a few model compounds are qualitatively in accordance with the experimental results. Some sign determinations for coupling constants are presented. A short discussion is given of substituent effects on chemical shifts. Observed trends are consistent with earlier results.
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    Effects of simultaneous 13C—1H and 13C—11B decoupling on the carbon-13 n.m.r. spectra of some organoboron compoundsNRCC No. 15665. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 193-195 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C FT n.m.r. spectra were obtained from borates of methyl α-D-glucopyranoside, triethylboron, sodium tetraphenylboron and 1-butaneboronic acid employing a simultaneous 1H and 11B decoupling network. The effectiveness of the system was evident using the three latter organoboron compounds. Since no diminution in line broadening of signals occurred in the spectrum of the sugar borate, the absence of 13C—O—11B coupling was indicated. This finding was confirmed by comparing the effects of varying the temperatures of sugar borates and triethylboron on their conventional 13C n.m.r. spectra.
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    Carbon-13 nuclear magnetic resonance spectroscopy of polychlorinated diphenyl ethers (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 196-202 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Carbon-13 n.m.r. chemical shifts are reported for diphenyl ether and several of its chlorinated analogs. Carbon shieldings were found to be dependent on the degree of steric interference to conjugative release by the oxygen atom. Substituent effects due to attached chlorine atoms seem to be more easily transmitted into the adjacent aryl moiety if the number of ortho chlorines is reduced. These results were clearly seen by a variable-by-variable plot display or by using a pattern recognition computer program. Spin-lattice relaxation times have been measured for several compounds mainly for assignment purposes, but they are also briefly discussed in view of possible interconversion mechanisms.
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    The proton magnetic resonance spectra of some disubstituted acetophenones (1977)
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    Organic Magnetic Resonance 9 (1977), S. 210-212 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An accurate measurement of the chemical shifts and the coupling constants of some disubstituted acetophenones has been made. The acetophenones studied contained nitro, bromo or amino groups substituted in either the 3,4 or 2,5 positions. For compounds with no substituent adjacent to the acetyl group, the chemical shifts and the coupling constants estimated by the simple additivity of the substituent increments were found to be in reasonable agreement with the experimental values. The two nitro, bromo derivatives substituted in positions 2 and 5 probably prefer the conformer in which the proton H-6 is adjacent to the acetyl methyl group whilst the 3,4-disubstituted bromo, nitro and bromo, amino derivatives prefer the conformer in which the H-6 proton is adjacent to the carbonyl group.
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    13C n.m.r. spectra of lysergic acid derivatives: II - dihydrolysergamidesFor Part I, see Ref. 1. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 218-223 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformations of dihydrolysergamides and 10-methoxydihydrolysergamides have been inferred from the study of the chemical shifts of the amide hydrogens and their temperature dependence. The 13C chemical shifts have been shown to be sensitive to conformational changes of the piperidine ring. The results indicate that the conformation of the latter depends both on the substituent in position 10 and on the solvent.
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    Carbon-13 n.m.r. studies of purines and 8-azapurines in basic aqueous medium (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 10 (1977), S. 1-4 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of a variety of purines and 8-azapurines have been studied in aqueous basic medium; the shifts were measured using dioxane as reference, and corrected to the TMS scale. The compounds studied include adenine, hypoxanthine, 6-mercaptopurine, guanine, xanthine, 8-azaadenine, 8-azahypoxanthine, 8-azaguanine, 8-azaxanthine, and 2-thio-8-azaxanthine. Resonances were assigned using noise-decoupling, selective deuteration at the 8-position of purines, and coupled spectra. The general effect of changing from a purine to its 8-aza analog is to produce a downfield shift of C-2, C-5, and C-6 and an upfield shift of C-4.
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    Benzo- and indoloquinolizines. XIISee ref. 1. - carbon-13 n.m.r. study of the conformation of the 1,2,3,4,4a,6,7,8,9,13b-decahydro-9a H-pyrido[1,2-f]phenanthridine isomers (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 10 (1977), S. 10-13 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The influence of the configuration and the conformation on the 13C n.m.r. spectrum of 1,2,3,4,4a,6,7,8,9,13b-decahydro-9aH-pyrido[1,2-f] phenanthridine was investigated. These observations, coupled with the low temperature spectrum allowed us to confirm the trans-syn-cis as the preferred conformation for one of the four isomers. At -40°C, 2-3% of another conformer could be detected and identified as the cis-anti-cis-2.
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    1H and 13C studies of alkenes, epoxides and cyclic thionocarbonates (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 10 (1977), S. 14-19 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1H and 13C chemical shift data are presented and discussed for a number of di- and tri-alkyl substituted alkenes, epoxides and thionocarbonates. The completely stereospecific interconversion of these compounds, together with the n.m.r. data, allows a straightforward and quantitative stereochemical analysis. For 1H n.m.r., the most useful intermediates proved to be the thionocarbonates. The differential shieldings between cis and trans isomers are tentatively explained in terms of the conformational change of the 5-membered thionocarbonate ring. In 13C n.m.r., either series can be useful to distinguish between stereoisomers. The conclusions stemming from the 13C n.m.r. results complement the 1H n.m.r. studies.
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    Etude dans la Série Bicyclo [2.2.2]octanique: IV - Influence de l'Anisotropie Magnétique d'un Groupement Géminé Chloro-Nitrile sur les Déplacements Chimiques des Protons des Bicyclo[2.2.2]octènes (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 10 (1977), S. 5-9 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: 1H n.m.r. spectra in a series of 1- or 3-acetoxy-6-chloro-6-cyanobicyclo[2.2.2]oct-2-enes and 6-chloro-6-cyanobicyclo[2.2.2]octan-3-ones have been analysed. The anisotropic contribution of the geminal substituents CI and CN is discussed and evaluated using McConnell's equation. The results obtained allow us to assign the endo or exo position of these substituents for these compounds and confirm the conclusions in the literature.
    Notes: L'analyse des spectres RMN 1H d'une série d'acétoxy-1 ou 3 chloro-6 cyano-6 bicyclo[2.2.2]octènes-2 et de chloro-6 cyano-6 bicyclo[2.2.2]octanones-3 permet de déterminer l'anisotropie magnétique d'un groupment chloro-nitrile géminé à l'aide de la relation de McConnell. Les résultats obtenus rendent possible l'attribution de la position endo ou exo des substituants CN et Cl par rapport à la double liaison ou au carbonyle pour ces composés et confirment les conclusions de la littérature relatives aux chloro-5 cyano-5 bicyclo[2.2.2]octènes-2.
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    Analyse du spectre de RMN protonique du cyclobutanedithiol-1,1 (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 10 (1977), S. 20-22 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The synthesis and the analysis of the 90 MHz proton n.m.r. spectrum of cyclobutane-1,1-dithiol are reported. The chemical shifts and the coupling constants are presented and the latter are discussed in terms of the conformation of this molecule.
    Notes: Cette note traite de la synthèse et de l'analyse du spectre de RMN protonique à 90 MHz du cyclobutanedithiol-1,1. Les déplacements chimiques et les constantes de couplage sont rapportés et la discussion de ces dernières a permis de préciser la conformation de cette molécule.
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    On the assignment of 13C resonances in unsymmetrical ortho-disubstituted benzene rings. 13C N.m.r. spectrum of Piroxicam (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 10 (1977), S. 23-25 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characteristic differences in multiplet hyperfine structure observed in coupled 13C n.m.r. spectra of symmetrical o-disubstituted benzene rings are explained on general grounds. Contrary to earlier proposals, the observation of this effect in unsymmetrical systems is not a suitable basis for corresponding 13C n.m.r. assignments unless the proton spectrum has been sufficiently analyzed. The 13C spectrum of piroxicam, an antiinflammatory agent, is assigned and some interesting relaxation properties are noted.
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    Errata (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 317-317 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    URL: http://dx.doi.org/10.1002/mrc.1270090605
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  • 74
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    N.m.r. spectra of cyclic amines. II - Factors influencing the chemical shifts of α-protons in aziridines (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 328-332 
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    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Proton magnetic resonance spectra of trans and cis-2,3-diphenylaziridine (1 and 2) and their N-ethyl derivatives 3 and 4 were measured in carbon tetrachloride, chloroform, and benzene-d6 at low temperatures (1 and 3) and in dry conditions (1 and 2). On the basis of these results it was concluded that an N-ethyl group exerts a shielding influence on a cis ring proton and a deshielding influence on a trans ring proton. From results obtained by measuring the 1H n.m.r. spectra of 1-4 in deuterochlorofom-trifluoroacetic acid it was derived that the lone pair of the aziridine nitrogen exerts a shielding influence on cis related ring hydrogens. In most N-alkylaziridines the effect of the N-alkyl group predominates.
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  • 75
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    Theoretical nuclear spin-spin coupling constants using atom-atom polarizabilities. 13C—H and H—H′ coupling constants of some [2.2.1] bicyclic compounds using the INDO approximation (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 338-340 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Theoretical nuclear spin-spin coupling constants are calculated using mutual and self atom-atom polarizabilities according to a theory where no semi-empirical parameters are used, except Slater exponents which can be obtained from other sources. As an application, the 13C—H and H—H′ couplings of some [2.2.1] bicyclic compounds are calculated with the aid of INDO molecular orbitals and compared with the experimentally obtained coupling constants.
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  • 76
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    Carbon-13 n.m.r. studies. 65 - 13C spectra of some tricyclo[3.2.1.02,4]octane derivativesFor Part 66 see Ref. 3b. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 355-359 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. spectra of 18 derivatives of the tricyclo[3.2.1.02,4]octanes have been determined. This series includes methyl, hydroxyl and oxo substituted examples to compare the effects of these substituents on the skeletal carbon shieldings with those observed for the corresponding norbornanes and bicyclo[3.2.1]octanes. In general, the trends are similar and the perturbations associated with closely neighboring groups follow a consistent pattern. The shielding data for the exo-exo and exo-endo isomers of tetracyclo[3.3.1.02,406,8]nonane are also reported.
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    The n.m.r. spectra of porphyrinsFor Part 12, see Ref. 1.. 13 - A ring current model for the porphyrin and chlorin (7,8-dihydroporphyrin) rings (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 367-373 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equivalent dipole model of the ring current shift in benzene is shown to be equivalent to that of the well-known two current loop calculation. A network model of the ring current effect in the porphyrin system is described, using the double-dipole approximation, to give a calculation of the ring current shifts in the porphyrin system; this agrees with the observed shifts of protons both in the ring-plane and above it. A simple modification of the model enables treatment of ring current shifts in the chlorin ring. These models may be used to provide, very simply, good estimates of the ring current shifts of the porphyrin and chlorin rings at points above and outside the current loops; the agreement is sufficiently good to allow assignments of peripheral substituents to be made, and to provide information on their orientation. The model is consistent with a peripheral ring current loop in both the free-base porphyrins and their metal complexes. The relationship of these results to calculations in polycyclic aromatics and to protonation shifts in porphyrins is discussed.
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    Anisole, acetophenone and benzoic acid methyl ester oriented in a nematic phase: Structure and internal motion (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 374-378 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1H-, 1H—{2D}-, 2D- and 2D—{1H}-N.m.r.-spectra were used in an investigation of the partially oriented molecules anisole, acetophenone and benzoic acid methyl ester. The phenyl ring geometries were found to deviate slightly from the regular hexagon. For anisole and acetophenone the measured couplings indicate a structure with the substituent group in the plane of the ring and one of the methyl protons pointing away from it. It is not possible, however, to draw further conclusions on the depths and shapes of the potentials hindering the internal motions. For benzoic acid methyl ester the measurements indicate that the dominant conformer is the one with the O—CH3 axis approximately parallel to the effective molecular C2-symmetry axis.Semiempirical MO calculations were found to provide reasonable molecular structures but no information on the potentials.
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    15N and 13C n.m.r. study of azimines and azoxybenzenes15N n.m.r. spectroscopy, Part 2, for Part 1 see Ref. 1; 13C n.m.r. spectroscopy, Part 18, for Part 17 see Ref. 2. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 382-384 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 15N chemical shifts, 1J(NN), 1J(NC) and 2J(NC) coupling constants have been used to prove the open chain structure and configuration of cis- and trans-2,3-diphenyl-1-phthalimidoazimines. For comparison, the corresponding data of the iso-π-electronic cis- and trans-azoxybenzenes are also reported and discussed.
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    Product News (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. iv 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Configurational assignment of some isomeric 1,4-diacetoxy-2,3-dialkylcyclopentanes from 1H-n.m.r. spectral parameters (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 385-388 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: From the study of the 1H n.m.r. spectral parameters of differently functionalized 1,4-diacetoxy-2,3-dialkylcyclopentanes it is shown that the magnitude of those parameters allows an easy configurational assignment within a set of four different configurations.
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    Versuche zur Berechnung der chemischen Verschiebung von 1H, 13C und 19F Atomen in Aliphaten, Olefinen und Acetylenen (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 389-391 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: An attempt was made to predict the chemical shifts of 1H, 13C and 19F atoms based on SCF LCGO MO calculations. The expectation value 〈1/R〉 as a measure for the diamagnetism was calculated exactly, the paramagnetism approximated by 〈1/R3〉 and values of the charge density bond order matrix. The influence of the neighbouring atoms was calculated point by point by the electron-density p(r) estimated by a spherical screening function. The terms permit one to calculate the 1H and 13C chemical shifts in fluoroacetylene, fluoroethylene and fluoroethane by a linear relationship with a standard deviation of 0.39 ppm for 1H and 1.6 ppm for 13C. The 19F chemical shifts were calculated directly by assuming σdia: σpara = 1:10.
    Notes: Die Vorhersage der chemischen Verschiebung für 1H, 13C und 19F Atome wird auf der Basis von SCF-LCGO-MO-rechnungen versucht. Der 〈1/R〉 Erwartungswert als Maß für den Diamagnetismus wird exakt berechnet, der Paramagnetismus durch 〈1/R3〉 sowie Werte der Ladungsbindungsordnung angenähert. Der Einfluß der Nachbaratome wird über die Elektronendichte p(r) auf einem kugelförmigen Raster ermittelt. Die Terme ermöglichen in Form eines linear funktionalen Ansatzes die Berechnung von 1H und 13C Verschiebungen an Fluoracetylen, Fluoräthylen und Fluoräthan wobei die Regressionsrechnung für 1H einen Standardfehler von 0,39 ppm und für 13C einen Standardfehler von 1,6 ppm ergibt. Die 19F Verschiebungen werden direkt durch Festlegung des σdia:σpara Verhältnisses berechnet.
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    Structural studies by 1H and 13C dynamic n.m.r.: Part IIIThis work is a part of the Polish Academy of Sciences programme for structural research MR. I-9. 2. 4. For Part II. see Ref. 14. alternative protonation sites in carbonyl conjugated enamines of the type R1—C(O)—CH—CH—NR2R3 (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 395-400 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C magnetic resonance spectra of several enamino ketones with secondary and tertiary amino groups were obtained for trifluoroacetic acid solutions. In both series O-protonation is predominant and the chemical shifts are related to the electron density changes with respect to the parent base. The spectra of the tertiary compounds are interpreted in terms of slow rotation around the C-1—C-2 and C-3—N bonds discernible at room temperature. O-protonated forms of the secondary enamino ketones undergo further reaction on C-2 yielding pyridinium salts. The mechanism of formation of the quaternary salts is interpreted and the additivity parameters of the 13C n.m.r. chemical shifts in the pyridinium ions is briefly discussed.
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    13C n.m.r. studies of some phenanthrene and fluorene derivativesPart 67 in the series 13C n.m.r. Studies. For Part 66 see Ref. 25. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 408-413 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 1H and 13C spectra of fluorene, fluorenone, phenanthrene and their 4-methyl and 4,5-dimethyl derivatives have been examined. To complete the analyses for fluorenone and 4-methylfluorenone, 1H spectra were recorded at 270 MHz. The results from the 1H spectra permitted unequivocal assignments for the protonated aryl carbons by selective proton decoupling. A consistent set of assignments for the quaternary carbons was obtained through consideration of the dominant relaxation processes operative at these centres. This series of compounds was examined to investigate the shielding effects produced by the close approach of methyl groups separated by five bonds for comparison with the contrasting trends found for methyl carbons separated by three and four bonds. The results indicate that the relative orientation of the methyl groups is an extremely critical factor governing their shieldings and those of neighboring centres.
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    Silicon-29 and carbon-13 n.m.r. studies of organosilicon chemistry. VIISee Ref. 25 for Part VI and Ref. 26 for Part V. - trimethylsilylated silicates (1977)
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    Organic Magnetic Resonance 9 (1977), S. 426-431 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Silicon-29 n.m.r. was used to study the products from trimethylsilylation of minerals. Chemical shifts are reported for four model compounds, viz. the monomer, dimer, linear trimer (from natrolite) and cyclic tetramer (from laumontite). Information is then obtained from the products of trimethylsilylation of the anhydrous calcium silicates wollastonite and pseudo-wollastonite. In the latter case it is shown that the principal products are the four model compounds, and percentage yields are obtained for these.
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    G. C. LEVY (Editor). Topics in carbon-13 NMR spectroscopy, volume 2. Wiley, New York, 1976. 500 pp. $32.10 (1977)
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    Organic Magnetic Resonance 9 (1977), S. 438-438 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Silicon-29 and carbon-13 n.m.r. studies of organosilicon chemistry. VIIIParts VI and VII are Refs. 1 and 2 respectively. - Assignment of the 29Si and related 1H resonances of trimethylsilylated sugars by deuteration and shift reagent studies (1977)
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    Organic Magnetic Resonance 9 (1977), S. 432-437 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
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    Notes: Two techniques were investigated for assigning the 29Si n.m.r. spectra of trimethylsilylated sugars. Specific deuteration, together with selective proton decoupling experiments, has allowed the complete assignment for methyl 2,3,4,6-tetra-O-trimethylsilyl-α-D-glucopyranoside. Double resonance spectra obtained in the presence of a lanthanide shift reagent, Pr(dpm)3, have enabled the 29Si and 1H signals for the -SiMe3, groups of methyl 2,3,4-tri-O-trimethylsilyl-α-D-glucopyranoside, to be linked. A complete and unambiguous assignment of the 29Si spectrum for this molecule was obtained by selective deuteration, thus giving an unequivocal assignment of the -SiMe3 proton resonances also. Definitive data regarding the effects of Pr(dpm)3 on the 29Si and 1H resonances of the various -SiMe3 groups of methyl 2,3,4-tri-O-trimethylsilyl-α-D-glucopyranoside are therefore available.
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    D. Shaw. Fourier transform n.m.r. spectroscopy. Elsevier, Amsterdam, 1976 $49.75, £29.00 (1977)
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    Organic Magnetic Resonance 9 (1977), S. 438-438 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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    Radikale aus Polymethin-Farbstoffen. IV - Dikation-Radikale aus Polymethincyanin-Farbstoffen mit Indolenin-EndgruppenFür III. Mitteilung, siehe Lit., 1. (1977)
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    Organic Magnetic Resonance 9 (1977), S. 465-466 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
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    Description / Table of Contents: Dication radicals have been prepared by electrolytic oxidation of polymethinecyanine dyes. Their e.s.r. spectra confirm the expected structure of the radicals.
    Notes: Durch elektrolytische Oxidation konnten aus dinuklearen Polymethincyanin-Farbstoffen Dikation-Radikale erzeugt werden. Ihre ESR-Spektren bestätigen die erwartete Struktur der Radikale.
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    Benzo- and indolo-quinolizine derivativesFor Part X, see Ref. 1. XI - The configurational and conformational study of 1,2,3,4,4a,6,7,8,9,13b-decahydro-9aH-pyrido[1,2-f]phenanthridine isomers by 270 MHz 1H n.m.r. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 467-472 
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    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The preferred conformations of the four isomers of 1,2,3,4,4a,6,7,8,9,13b-decahydro-9aH-pyrido[1,2-f] phenanthridine have been determined by 270 MHz 1H n.m.r. and i.r. spectroscopy. N.m.r. assignments are based on the specific chemical shifts of the protons adjacent to the nitrogen atom, their geminal coupling constants and on the shifts induced by the C—C bonds and by the benzene nucleus. Specifically deuterated derivatives and double resonance experiments confirm the assignments unequivocally. These data are completed by solvent and temperature studies.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090804
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  • 91
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    Analysis of the Vorontsova equation for calculation of vicinal coupling constants: Criticism of the criticism of the Karplus equation (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 480-482 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Analysis of the Vorontsova calculation of vicinal coupling constants in terms of angular and chemical shift dependence indicates some serious inconsistencies in this equation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090807
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  • 92
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    Effect of substituents on the 1H n.m.r. spectra of para-disubstituted benzenes. A graphical aid in the correct assignment of chemical shifts (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 491-493 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In para-disubstituted benzenes, the effect of one substituent is transferred to the other composite substituent group and its decreased influence on the ortho and meta protons is reflected in their chemical shifts. A graphical presentation of this linear non-additive dependence can serve as an aid in the correct assignment of the corresponding aromatic region of the spectra. The method is demonstrated on two series of chemical shift data taken from the literature.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090810
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  • 93
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    Masthead (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977) 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090901
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  • 94
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    Investigation of the torsional angle at the glycosidic bond in 5′-amino-5′-deoxythymidine derivatives by carbon-13 n.m.r. spectroscopy (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 499-503 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformational preference of the thymine base ring with respect to the sugar ring in β,β,β,-trichloroethyl 5′amino-5′-deoxythymidine-5′-phosphate has been studied by 13C n.m.r. spectroscopy. The magnitude of the three bond vicinal coupling constant, J(C-2, H-1′), for β,β,β-trichloroethyl 5′-amino-5′-deoxythymidine-5′-phosphate and the similarity between the chemical shifts for the furanose carbons C-1′, C-2′, and C-3′ in β,β,β-trichloroethyl 5-′-amino-5′-deoxythymidine-5′-phosphate and in β,β,β-trichloroethyl thymidine 5′-phosphate indicate that the amino analogue exists in aqueous solution predominantly in the anti conformation, as is the case with natural nucleotides.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090902
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  • 95
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    Systèmes Aromatiques à 10 Électrons π Dérivés de l'Aza-3a-pentalène: XXVI - Etude de quelques Dérivés Polyazapentaléniques en Résonance du Carbone-13 (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 508-511 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The 13C n.m.r. study of nine azapentalenes was carried out and all the signals were assigned. In one case, very unusual couplings between the carbon atoms and the proton bonded to the pyrrole nitrogen atom were observed. The usefulness of 13C n.m.r. spectroscopy for the study of annular tautomerism is demonstrated.
    Notes: L'étude en RMN du 13C de neuf azapentalènes a été effectuée. Tous les signaux ont été attribués. Dans un cas on a mis en évidence des couplages entre les atomes de carbone et l'hydrogène porté par l'azote pyrrolique, fait exceptionnel dans le cas des hétérocycles aromatiques polyazotés. On démontre l'utilité de la RMN du 13C pour l'étude de la tautomérie annulaire.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/mrc.1270090904
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  • 96
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    Quantitative analysis by nuclear magnetic resonance using precision coaxial tubing (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 518-522 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantitative analysis by n.m.r. using precision coaxial tubing is described. A solution of the intensity standard is placed in the central capillary and the sample of interest in the surrounding annulus. By this method the contamination of the sample by the standard compound can be avoided and an accurate determination can be carried out by using solutions of correct concentrations of the intensity standard. Applications to several types of quantitative problems are given. In order to get a higher accuracy and precision the experimental conditions were also studied.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090906
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  • 97
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    Carbon-13 nuclear magnetic resonance spectra: V - substituent interactions at 4-substituted adamantanones and bicyclo[2.2.2]octanonesFor Part IV. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 528-532 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 13C n.m.r. data of a variety of 4eq- and 4ax-substituted adamantanones and bicyclo[2.2.2]octanones are presented. It is shown that for a number of carbons the chemical shifts cannot be predicted by a given additivity rule. The deviations of the observed chemical shifts from the calculated ones are discussed in terms of different interaction mechanisms operating through the σ bond frameworks or through space.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090908
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  • 98
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    13C nuclear magnetic resonance studies of saturated heterocycles: IIFor Part I see Ref. 1. - substituent effects on the 13C chemical shifts of methyl substituted 1,3-dithianes and their application to the determination of conformational equilibria (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 533-535 
    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 for 1,3-dithiane and 9 methyl substituted derivatives are reported. Only three of the methyl-1,3-dithianes were conformationally anancomeric and hence the conformational equilibria must be taken into account when deriving the values of the different substituent effects on the 13C chemical shifts. The best fit for each substituent effect was obtained when -ΔGθ (5a-Me) for 5-methyl-1,3-dithiane was given the value 3.8 ± 0.3 kJ mol-1 and when the difference between -ΔGθ (2a-Me) and -ΔGθ (5a-Me) for cis-2,5-dimethyl 1,3-dithiane equalled 3.4 ± 0.4 kJ mol-1. The conformer populations chosen from our earlier paper1 were then suitable for all the other conformational equilibria in question. The magnitude of the derived substituent effects are compared with those for cyclohexane and 1,3-dioxane.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090909
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  • 99
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    The structure of α-(1,2-dithiole-3-ylidene) ketones and α-(1,2-dithiole-3-ylidene) aldehydes studied by means of n.m.r. spectroscopy (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 546-552 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 1H and 13C n.m.r. studies of a series of twelve 1,2-dithiole-3-ylidene ketones and aldehydes have shown that the geometry of the carbon backbone is the same as found in 1,6,6aλ4-trithiapentalenes. No evidence has been found which favours a bicyclic structure for the system. A linear correlation of observed 13C chemical shifts with calculated charge densities is found to be valid. The observations are in agreement with a structure which is a hybrid between a true ketonic structure and a true mesoionic structure.By using the difference in the 13C chemical shifts of ortho and meta carbon atoms in substituent phenyl groups it is possible to qualify the degree of coplanarity of the phenyl groups with the backbone of the molecule.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090912
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  • 100
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    Linear dependence of 1J13C, 199Hg) and 2J(1H, C,199Hg) for dibenzylmercury in various solventsContribution No. 5478. (1977)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 9 (1977), S. 555-556 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 1J(13C, 199Hg) spin-spin coupling constants have been studied for dibenzylmercury in various solvents. A linear correlation was found between 1J(13C, 199Hg) and the 2J(1H, C, 199Hg) constants obtained earlier for the same solutions.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270090914
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