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    Charge Transfer Reactions in Porous Materials

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    umi-ku-2689_1.pdf (1.191Mb)
    Issue Date
    2008-08-15
    Author
    Mitchell-Koch, Katie Rose
    Publisher
    University of Kansas
    Format
    148 pages
    Type
    Dissertation
    Degree Level
    PH.D.
    Discipline
    Chemistry
    Rights
    This item is protected by copyright and unless otherwise specified the copyright of this thesis/dissertation is held by the author.
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    Abstract
    Porous materials, such as sol-gels and zeolites, contain nanometer-scale spaces in which molecules are confined, leading to significant changes in their chemical dynamics. In this dissertation, the effects of confinement on chemical behavior are studied. By understanding how the properties of a material affect functionality, the rational design of porous materials for applications such as catalysis may be achieved. The study of entropy and free energy of a nanoconfined model dye molecule with Monte Carlo methods is discussed in Chapter 2. In Chapter 3, infrared spectra of a model proton-transfer complex calculated using mixed quantum-classical molecular dynamics are calculated. These studies indicate that charge transfer dynamics and equilibria are spatially-dependent in nanoconfined systems. This is reflected in the time-dependent fluorescence and infrared spectra, discussed in Chapters 2 and 3, respectively. Chapter 4 describes quantum chemical studies of a carbon acid being developed for use in Friedel-Crafts acylation as a solid acid catalyst.
    URI
    http://hdl.handle.net/1808/4211
    Collections
    • Dissertations [4472]
    • Chemistry Dissertations and Theses [336]

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    KU Libraries
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    785-864-8983

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    Lawrence, KS 66045
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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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