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  • 1
    Electronic Resource
    Electronic Resource
    Computer modeling of liquid propane using three-site potential models (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 3733-3741 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations and ab initio calculations, at the Hartree–Fock level and Møller–Plesset perturbation to the second order energy, have been performed to investigate the modeling of propane using nonlinear three-site pair potentials. Simulation results for the structure and thermodynamic properties of saturated liquid propane compare well with the experimental data when potential models are used in which the interaction sites are located at or close to the geometric centers of CH3 and CH2 groups. One of the empirical potentials has also been compared with the ab initio results for different molecular orientations. The three-site model favors stacked orientations whereas the ab initio propane dimer favors T orientation. This difference is due to the planar geometry of the model molecules. The effect of attractive forces on the structure and thermodynamic properties in the simulated liquid has also been studied and found to be small.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454894
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Enantioselective binding of tryptophan by .alpha.-cyclodextrin (1992)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 114 (1992), S. 1554-1562 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00031a003
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Structural characteristics of cyclodextrins in the solid state (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Chirality 4 (1992), S. 205-215 
    Details
    ISSN: 0899-0042
    Keywords: cyclodextrins ; molecular mechanics ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A comparison of α-, β and γ-cyclodextrins in the solid state is made. Monomeric features analyzed include orientations of primary hydroxyl groups and pyran ring pucker. Macromolecular features examined include planarity of the oligomer, tilting of pyran rings, and, deviation from Cn symmetry where n = number of monomers. The mean values and standard deviations of these shape descriptors are given for cyclodextrins with and without guests embedded in their interiors. Molecular mechanics calculations using the MM2, AMBER, and CHARMM force fields show that most solid state cyclodextrins are trapped in high-energy conformations relative to the most stable forms found in this study. © 1992 Wiley-Liss, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chir.530040402
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical study of enantiodifferentiation in solid state cyclodextrins (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Chirality 5 (1993), S. 51-57 
    Details
    ISSN: 0899-0042
    Keywords: molecular mechanic ; guest-host cyclodextrin complexes ; enantiodiscriminating forces ; Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A molecular mechanics investigation of R- vs. S-phenylethanol, R- vs. S-mandelic acid, R- vs. S-flurbiprofen, and R- vs. S-fenoprofen in their cyclodextrin crystal environments was undertaken. It was found that the dominant force responsible for guesthost complexation is the short-range London force; the enantiodiscriminating forces tend to be very small and are generally, but not always, dominated by long-range electrostatic contributions. Derivatized cyclodextrins are generally more enantiodiscriminating than native cyclodextrins, perhaps due to exterior rather than interior guest-host binding. © 1993 Wiley-Liss, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chir.530050202
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    Paper (German National Licenses)
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