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
  • 1
    Electronic Resource
    Electronic Resource
    An analysis of an induced-fit type inclusion phenomenon of a paracyclophane with benzene by means of van der waals potential calculations (1990)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 9 (1990), S. 55-62 
    Details
    ISSN: 1573-1111
    Keywords: Macrocyclic compound ; cyclophane ; inclusion complex ; molecular mechanics ; van der Waals potential
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The binding process of the paracyclophane 1 with benzene is classified into two types; namely simple fit and induced fit. In the former case, it is assumed that the geometry of the host is fixed to that in the free state during complexation. On the basis of the MMP2 calculations, the induced fit type process, allowing all motional freedoms of the host and the guest, is essential in forming the stable ‘inclusion’ complex with benzene. By the use of van der Waals potential maps, it is confirmed that the force-field inside the cavity of the host is effective for the inclusion of benzene.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01133504
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Structure and molecular dynamics of solid-state inclusion complexes of cyclodextrin and permethylated cyclodextrin with benzaldehyde studied by high-resolution CP/MAS13C NMR (1986)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 4 (1986), S. 281-290 
    Details
    ISSN: 1573-1111
    Keywords: Cyclodextrin ; inclusion complex ; benzaldehyde ; 13C NMR ; molecular motion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The structure and molecular dynamics of the benzaldehyde inclusion-complexes with α-andβ-cyclodextrins and permethylated α-cyclodextrin in the solid state have been studied by high-resolution cross-polarization/magic angle sample-spinning13C NMR spectroscopy. It is shown that the guest benzaldehyde molecule undergoes motion in the host cyclodextrin cavity and the rate of motion depend on the cavity size. In the α-cyclodextrin complex, compared to β-and permethylated α-cyclodextrin complexes, the benzaldehyde motion is severely restricted, but under high-vacuum benzaldehyde is released more easily from the cavity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00658002
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    General parameterization of a reaction field theory combined with the boundary element method (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 90-104 
    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: We described various technical aspects in applying reaction field theories using continuum models to practical problems. It was investigated how solvent-dependent properties of solute molecules are influenced by the following factors: difference in quantum-chemical description of solute-solvent (continuum dielectric) interaction, difference in values of empirically determinable parameters such as atomic radii to define a size of a cavity created in a dielectric to accommodate a solute, and difference in the sophistication level of molecular orbital calculation, including electron correlation and different parameter sets (MNDO, AM1, and PM3). Through these investigations, the better parameter sets were found to evaluate accurately physicochemically important parameters such as hydration enthalpy. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150111
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    An application of the reaction field theory to hydrated metal cations in the framework of the MNDO, AM1, and PM3 methods (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 378-384 
    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 reaction field theory, combined with the MNDO, AM1, and PM3 molecular orbital methods, was applied to hydration phenomena of metal cationic species. The first hydration shell was treated explicitly by using a supermolecular model, [M(H2O)n]m+, and its surrounding medium was described with a continuum dielectric. Hydration free energies were evaluated as a sum of the contributions from the electrostatic interaction with the bulk medium, the hydrated cluster formation, the cavity formation, and the vaporization of water molecules forming the cluster. As a whole, calculated hydration energies were in good agreement with the corresponding experimental data over various kinds of metal cationic species. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540160311
    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...