{"id":{"repo_id":"ku","oai_identifier":"oai:kuscholarworks.ku.edu:1808/4211"},"canonical_url":"https://search.dev.ndltd.org/etd/ku/oai:kuscholarworks.ku.edu:1808/4211","repository":{"repo_id":"ku","name":"University of Kansas","base_url":"https://kuscholarworks.ku.edu/server/oai/request"},"display":{"title":"Charge Transfer Reactions in Porous Materials","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Mitchell-Koch, Katie Rose"],"institution":"University of Kansas","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Thompson, Ward H"],"committee_chairs":[],"committee_members":[],"year":2008,"date_issued":"2008-08-15","date_published":"2008-08-15","updated_at":"2026-07-24T02:44:56Z","subjects":["Physical chemistry"],"languages":["EN"],"rights":["This item is protected by copyright and unless otherwise specified the copyright of this thesis/dissertation is held by the author."],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["http://dissertations2.umi.com/ku:2689"],"render_values":[{"text":"http://dissertations2.umi.com/ku:2689","href":"http://dissertations2.umi.com/ku:2689","code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/1808/4211","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Thompson, Ward H"]},{"key":"dc:creator","label":"Author","values":["Mitchell-Koch, Katie Rose"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2008-09-29T03:45:26Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2008-09-29T03:45:26Z"]},{"key":"dc:date.issued","label":"Date","values":["2008-08-15"]},{"key":"dc:publisher","label":"Institution","values":["University of Kansas"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Physical chemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["EN"]},{"key":"dc:rights","label":"Dc Rights","values":["This item is protected by copyright and unless otherwise specified the copyright of this thesis/dissertation is held by the author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["http://dissertations2.umi.com/ku:2689"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/1808/4211"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:title","label":"Title","values":["Charge Transfer Reactions in Porous Materials"]}]}],"canonical_facts":{"dc:contributor.advisor":["Thompson, Ward H"],"dc:creator":["Mitchell-Koch, Katie Rose"],"dc:date.accessioned":["2008-09-29T03:45:26Z"],"dc:date.available":["2008-09-29T03:45:26Z"],"dc:date.issued":["2008-08-15"],"dc:description.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."],"dc:identifier.other":["http://dissertations2.umi.com/ku:2689"],"dc:identifier.uri":["http://hdl.handle.net/1808/4211"],"dc:language.iso":["EN"],"dc:publisher":["University of Kansas"],"dc:rights":["This item is protected by copyright and unless otherwise specified the copyright of this thesis/dissertation is held by the author."],"dc:subject":["Physical chemistry"],"dc:title":["Charge Transfer Reactions in Porous Materials"],"dc:type":["Dissertation"]},"updated_at":"2026-07-24T02:44:56Z"}