ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Computational Chemistry and Molecular Modeling  (2)
  • Mechanism  (1)
Collection
Keywords
Publisher
Years
  • 1
    Electronic Resource
    Electronic Resource
    Applicability of the phase boundary potential model to the mechanistic understanding of solvent polymeric membrane-based ion-selective electrodes (1995)
    Weinheim : Wiley-Blackwell
    Electroanalysis 7 (1995), S. 817-822 
    Details
    ISSN: 1040-0397
    Keywords: Phase boundary ; Mechanism ; Ion-selective electrodes ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recent experimental evidence suggests that the equilibrium partitioning of sample ions at the sample/membrane interface is the main parameter governing the potentiometric response of polymeric membrane-based ion-selective electrodes (ISEs). It is shown that the response of a neutral-carrier-based H+-selective electrode can be fully predicted on the basis of equilibrium concentrations measured optically within a thin organic film having the same composition as the ISE membrane. Consequently, using this simple and powerful phase boundary potential model together with mass balances and observed complex formation constants, the response and selectivity of various ISE membranes may be described. In this contribution, the most recent applications of the model are reviewed including: (1) a novel and general selectivity description, which is related to the so-called matched potential method and clearly shows the limitations of the extended Nicolsky-Eisenman equation if ions of different charge are considered; (2) the measuring range of neutral-carrier-based H+-selective ISEs, showing that previous experimental findings can now be explained by theory; (3) prediction of the influence of anionic and cationic sites on the selectivity of charged-carrier-based ISEs demonstrating that such ISE membranes need the incorporation of sites of the same charge type as the analyte ion to induce optimum potentiometric selectivity; and (4) the determination of the concentration of anionic impurities in poly(viny1 chloride) by measuring the influence of the anionic site concentration on the divalent/monovalent ion selectivity of a neutral-carrier-based ISE.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elan.1140070906
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Combined application of pair potentials and the MM2 force field for the modeling of ionophores (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 819-828 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Complexes of alkali and alkaline earth cations with organic compounds are modeled by describing ionligand interaction energies with pair potentials and intraligand as well as interligand energies with the MM2 potential. New pair potentials for the interaction of Li+, Na+, K+, Mg2+, and Ca2+ ions are derived on the basis of 30,000 ab initio interaction energy values with 70 selected model ligand molecules. Various problems of the combination of these two basically different potentials are discussed. An application for the K+ complex of 18-crown-6 is presented. For more flexible ligands the introduction of three-body correction terms of the pair potentials seems necessary.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110705
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Application of genetic algorithms in molecular modeling (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 588-595 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A genetic algorithm has been developed for molecular mechanics calculations. It has been proved to be a robust and efficient structure optimization technique. Because it uses randomly generated starting structures and stochastic operators, the resulting structures are not subjected to the chemist's bias. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150604
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...