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  • Helical structures  (1)
  • Keywords Supramolecular chemistry, Metallacryptates, Semiempirical calculations, Sparkles  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    Exploring {2}-Metallacryptands and {2}-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists’ Dreams Come True (2000)
    Springer
    Journal of molecular modeling 6 (2000), S. 126-132 
    Details
    ISSN: 0948-5023
    Keywords: Keywords Supramolecular chemistry, Metallacryptates, Semiempirical calculations, Sparkles
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Semiempirical PM3 computations are reported for the {2}-gallium cryptand and {2}-gallium cryptates with three 2,6-bis(acetylaceto)pyridine ligands. Optimized “sparkles” are employed for the description of metal ion guests for which no PM3 parameters are available. Calculated structures agree well with available X-ray structures of the corresponding {2}-iron cryptates. The trend in the computed complexation energies of the guest metal ions, compared to solvent complexes, agrees with experimental findings: for experimentally known complexes, exothermic exchange is computed, while endothermic exchange is calculated for cryptates that could not be synthesized. In the case of lead, the predicted favorable cryptate formation subsequently was verified experimentally.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089400060126
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Self-Assembly of {2}-Metallacryptands and {2}-Metallacryptates (1998)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1998 (1998), S. 1313-1317 
    Details
    ISSN: 1434-1948
    Keywords: Metallacryptate ; Supramolecular chemistry ; Helical structures ; Host-guest chemistry ; Iron ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reaction of H2L (1) with potassium or strontium hydride, or lanthanum(III) chloride, followed by iron(III) chloride, yielded the {2}-ironcryptates 2a-c. The mono-, di-, and trivalent guest cations are endohedrally encapsulated. In contrast, the dinuclear trispyridinium ironcryptand 2d was generated from the reaction of H2L (1) with only iron(III) chloride. The potassium metallacryptate 2a′ was formed from the triple-helicate 2d by addition of potassium carbonate. The new compounds 2b, 2c, and 2d were unequivocally characterised by X-ray diffraction analyses.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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