Charge Transfer Reactions in Porous Materials

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.

Grantor dc:publisher

University of Kansas

Year dc:date.issued

2008

Author dc:creator

• Mitchell-Koch, Katie Rose

Advisor dc:contributor.advisor

• Thompson, Ward H

• Physical chemistry

Statement dc:rights

• This item is protected by copyright and unless otherwise specified the copyright of this thesis/dissertation is held by the author.

Language dc:language.iso

EN

Dc Identifier Other

http://dissertations2.umi.com/ku:2689

OAI identifier oai:identifier

oai:kuscholarworks.ku.edu:1808/4211