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  • Force field calculations  (1)
  • Pentanedionates  (1)
  • 1
    ISSN: 0570-0833
    Keywords: Molecular mechanics ; Molecular dynamics ; Quantum mechanics ; Force field calculations ; Theoretical chemistry ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various problems arising in experimental organic chemistry can be clarified by molecular mechanics or force field calculations: molecular dynamics (conformational analysis and internal rotation), the search for the most stable isomer of various polycyclic hydrocarbons, reactivity calculations, including solvolysis of bridgehead substituted systems. Such calculations are shown to be useful in elucidating the mechanism of multistep carbonium ion rearrangement, for predicting the structure and stability of anti-Bredt olefins, and also offer an explanation for the selectivity observed in the hydrogenolysis of strained polycyclic smallring hydrocarbons, for the identification of long bonds and electronic effects, for the analysis of late transition states, and for the product distribution in complex reactions.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 10 (1971), S. 225-235 
    ISSN: 0570-0833
    Keywords: β-Diketone metal chelates ; Chelates ; Bond theory ; Pentanedionates ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The vibrational spectra of molecules labeled with 2H, 13C, and 18O show that delocalization of double and single bonds in the six-membered ring is complete in all the metal chelates investigated of 2,4-pentanedione (acetylacetone), but not in 2,4-pentanedione itself. Mercury, on the other hand, is bonded to the central C atom of the ligands. The NMR spectra of the metal chelates of 3-mesityl-2,4-pentanedione and 3-anthryl-2,4-pentanedione show that the chelate rings have no magnetic anisotropy comparable with that of benzene. A critical appraisal is made of the questions whether it is at all justifiable to attribute any “aromatic character” to such molecules and why all comparisons with the chemical reactivity of benzene have so far led to controversial conclusions concerning the character of the bonding in the metal chelates of 2,4-pentanedione.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
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