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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structure and polarizabilities of some heterocycles: I. Hydroxypyrazoles and related systems (1995)
    Springer
    Molecular engineering 5 (1995), S. 347-361 
    Details
    ISSN: 1572-8951
    Keywords: Polarizabilities ; pyrazolones ; hydroxypyrazoles ; tautomerism ; electronic structure ; excited states ; nonlinear optics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The (hyper)polarizabilities of different tautomer forms of hydroxypyrazoles and pyrazolones have been calculated by the finite-field procedure in the MNDO approximation and the sum of states formalism in the PPP approximation, with all singly- and doubly-excited electronic configurations in the CI method. It was shown that while in the ground electronic state the values of the (hyper) polarizabilities are not essentially different, in the first excited singlet Franck-Condon state an increase of the molecular polarizabilities of some tautomers is observed. This increase is attributed to a specific change in the electronic structure of the excited state, demonstrated by the localization of the electronic transition in the different pyrazolone tautomers. The electron-donor capabilities of phenyl-substituted hydroxypyrazoles and pyrazolones are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01004016
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  • 2
    Electronic Resource
    Electronic Resource
    Syntheses and Structures of 2-(O-Acylhydroxyimino)-1,3-indandiones (1987)
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 1987 (1987), S. 375-376 
    Details
    ISSN: 0170-2041
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 2-(O-Acetylhydroxyimino)-1,3-indandione (1) and 2-[O-(N-tert-Butyloxycarbonylglycyl)hydroxyimino]-1,3-indandione (2) have been synthesized by the mixed anhydrides method. The infrared and the 13C-NMR spectra, as well as the quantum chemical calculations show that this kind of active esters has the structure I.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jlac.198719870337
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    Paper (German National Licenses)
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