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  • 1
    Electronic Resource
    Electronic Resource
    Structure and properties of non-classical polymers (1993)
    Springer
    Theoretical chemistry accounts 86 (1993), S. 353-367 
    Details
    ISSN: 1432-2234
    Keywords: High-spin non-alternant polymers ; Nature of spin exchange interaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The investigations on alternant non-classical (non-Kekulé) polymers [1, 2] (ANCP) have been extended to a class of quasi-one-dimensional non-alternant non-classical polymers (NANCP). The energy spectra and the effective spin exchange between the unpaired electrons in the NANCP are investigated theoretically. As for the ANCP, the energy spectrum of the NANCP is characterized by a wide energy gap in which there is a half-filled band (HFB) of degenerate non-bonding molecular orbitals (NBMO). The occurrence of a NBMO is a topological property of the considered non-alternant systems, and is explained with an approach which originates from the Sachs theorem. The effective spin exchange interaction within the HFB of a wide variety of model polymers was calculated. It is shown that the potential (Coulomb) and the indirect exchange interaction (superexchange) are the main components of the effective ferromagnetic interaction. The ground state of the 1D-NANCP is a high-spin one, as in the case of the ANCP.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01128522
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  • 2
    Electronic Resource
    Electronic Resource
    Pharmacokinetics of 2-butanol and its metabolites in the rat (1981)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 9 (1981), S. 553-576 
    Details
    ISSN: 1573-8744
    Keywords: Pharmacokinetics ; toxicology ; mathematical model ; metabolism ; 2-butanol ; 2-butanone ; 3-hydroxy-2-butanone ; 2,3-butanediol
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A pharmacokinetic model is presented to describe the biotransformation of 2-butanol (2-OL) and its metabolites (2-butanone, 3-hydroxy-2-butanone, and 2,3-butanediol) using in vivo experimental blood concentrations. A flow limited model is developed to simulate 2-OL, 2-butanone (2-ONE), 3-hydroxy-2-butanone (3H-2B), and 2,3-butanediol (2,3-BD) blood concentrations in rats after oral administration of 2-OL. Assuming the only important site of 2-OL biotransformation is the liver, the tissues included are the liver and a volume of distribution, essentially body water in the case of 2-OL and its metabolites. A distribution coefficient is found to be necessary to describe the low concentration of 3H-2B in blood after administration of 2-OL. The need for this coefficient may be due to partitioning, binding, or altered transport rates from the liver. Inhibition of 2-ONE metabolism to 3H-2B by 2-OL has been included to explain a time delay in the appearance of 3H-2B after administration of 2-OL. Subsequent experimental verification confirms the mixed function oxidase inhibitory properties of 2-OL. The model is able to simulate blood concentrations and elimination of all four compounds after the oral administration of 2-OL. Additionally, the model also simulates the results obtained after i.v. administration of 3H-2B and 2,3-BD.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01061026
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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