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  • 1
    Electronic Resource
    Electronic Resource
    The 13C Chemical Shift of the ipso Carbon Atom in Phenyllithium (1995)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 128 (1995), S. 1183-1186 
    Details
    ISSN: 0009-2940
    Keywords: Phenyllithium ; Solid-state NMR ; Chemical shift anisotropy ; Calculations, IGLO ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Phenyllithium was labeled with 6Li and 13C at the ipso carbon atom, and the tetramer was measured by solid-state NMR. The chemical shift tensor data were obtained by a moment analysis of the spinning side bands and were compared with the results obtained by calculations with the IGLO method. Although no splitting by dipolar spin coupling to 6Li was found the very good agreement between IGLO predictions and experimental results allowed alignment of the tensor axis to the molecular frame and interpretation of the data. The large deshielding of the isotropic chemical shift is mainly due to a decrease of the ΔE term in s̰.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19951281208
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio IGLO calculations of 31P NMR shielding tensors of thiophosphoryl compounds. I - dithiadiphosphetanes and dithioxophosphoranes (1994)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 32 (1994), S. 596-604 
    Details
    ISSN: 0749-1581
    Keywords: Solid-state NMR ; 31P ; Quantum chemical calculations ; Chemical shift tensor ; Principal axes orientation ; Dithiadiphosphetanes ; Dithioxophosphoranes ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By means of the IGLO method the 31P NMR chemical shift, δiso, the principal values, σii, and the orientation of the principal axes of the shielding tensor were calculated for a number of dithiadiphosphetanes [RP(S)S]2 and of dithioxophosphoranes RPS2 with R=H, CH3 or C6H5. The calculated compare well to the available experimental data from solid-state NMR and can be taken as predictions where no experimental data are available. The dependence of the principal values σii on geometry changes and the substitution was studied. The shielding tensors were calculated as sums of contributions of localized molecular orbitals. These contributions were used to discuss the effects observed. They provide valuable insights into relationships between geometrical structure and the principal values of σ.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260321006
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    Paper (German National Licenses)
    Fulltext
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