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  • Atomic, Molecular and Optical Physics  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Construction of hydration shells for the tautomeric forms of heterocycles based on electrostatic potentials (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 785-792 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A formalism for the determination of the most favored sites of monohydration and the orientation of water molecules around a solute by means of electrostatic potentials is suggested. The results of this method may serve as starting point for explicit supermolecule calculations. The hydration schemes determined in this way for the tautomeric forms of 2- and 4-hydroxypyridine can be used as a basis for the evaluation of the displacement of the lactam-lactim equilibrium under the influence of the water environment.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200403
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical conformational analysis considering solvent effects (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 379-386 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformational structure of some biologically important compounds (formamide, 1-methyl-1,4-dihydronicotinamide, and chlorocholine) was examined using quantum-chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160217
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    Paper (German National Licenses)
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