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  • 2D INADEQUATE  (1)
  • Atomic, Molecular and Optical Physics  (1)
  • Chemical shift anisotropy  (1)
Materialart
Erscheinungszeitraum
  • 1
    ISSN: 1432-2234
    Schlagwort(e): Chemical shift anisotropy ; Highly strained compounds ; Quantum chemical calculation of shielding tensors
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The solid state 13C NMR spectra of bicyclo[1.1.0]butane and [1.1.1]propellane have been measured at low temperature. The orientation of the principal axes of the chemical shielding tensor have been determined with ab initio calculations based on the IGLO (Individual Gauge for Localized Orbitals) method when they are not determined by symmetry. Excellent agreement is obtained between the calculated and experimental principal values of the shielding tensor when basis sets containing polarization functions are used. In most cases the agreement is such that the calculated values are within the experimental error.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 45-55 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new method is presented to analyze the IGLO (individual gauge for localized orbitals) bond contributions in 13C chemical shielding. The IGLO bond contributions calculated in the molecular frame are rotated to a local bond frame, in which one component is selected along the bond. This procedure removes the explicit angular dependence of the IGLO bond contributions and allows a comparison of the bond contributions in different molecules.The results provide a new method to study the electronic basis of shielding interactions. The problems associated with the multiple gauge origins used in the IGLO method are discussed in their relationship to the bond contribution analysis.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 33 (1995), S. 803-811 
    ISSN: 0749-1581
    Schlagwort(e): NMR ; 13C NMR ; 2D INADEQUATE ; polycyclic benzenoid aromatics ; Chemistry ; Analytical Chemistry and Spectroscopy
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A computerized analysis of a single 2D INADEQUATE spectra assigns all of the 13C chemical shifts in fairly complex aromatic systems. Without the aid of the computer this information is often difficult, if not impossible, to retrieve owing to overlap of the signals in the double quantum dimension. In addition, the use of the computerized analysis allows for the interpretation of INADEQUATE spectra with much lower signal-to-noise ratios than are practical if the analysis were to be done visually. Finally, narrowing the spectral window to a subset of the entire spectrum and the companion advantages are demonstrated. The assignments of the aromatic chemical shifts in 2-methoxydibenzofuran, 6-methylchrysene, 1-decylpyrene, and 7-methylbenzo[a]pyrene illustrate the power of automated pattern recognition methods while supplying previously unavailable chemical shift assignments on these complex fused polycyclic aromatic systems.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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