Quantum-Mechanical Investigations of Excited State and Catalytic Properties of Organic Luminophores and Zeolites
type: CreativeWork
description: Over the years, there has been significant interest in the conversion of methane to methanol. This has been due to the abundant nature of natural gas which is composed mainly of methane. In order to prevent over-oxidation of CO2, CO, and HCOOH, it has been demonstrated that copper-exchanged zeolites can kinetically trap activated methane as strongly bound methoxy groups. We describe the process by which over oxidation products are produced in great detail. We have investigated the impact of heterometallic extra-framework motifs on the temperature gradients of each step. We also discuss quantum-mechanical computations of activated copper-exchanged zeolites; realizing how these systems have evolved at the molecular level will open up possibilities for enhancing reactivity.Here, we used quantum-mechanical methods to study dipyrrinones. These are nonfluorescent yellow-pigmented components of bilirubin, when excited with UV/blue light experiences Z to E isomerization and produce highly fluorescent compounds like N,N-methylene-bridged dipyrrinones and xanthoglows. The first instances of dipyrrinone analogues with fluorescence without covalently bonding the nitrogen atoms of the pyrole and pyrrolidine are described in this thesis. We also considered the possibility of using quantum-mechanical calculations to develop the brightest series of pyronin fluorophores. Typically, pyronin Y and B (PY and PB, respectively) are used in staining applications. However, these dyes have low fluorophore brightness, we developed the brightest series of pyronin fluorophores ever reported, these systems outperform both pyronin Y and B through a combination of experimental and theoretical work (PY and PB). The pyronins have a low fluorophore brightness, though, and there is not a clear process in the literature for creating enhanced variants. The best agreement for this group of systems is obtained using DFT functionals with an exact Hartree-Fock exchange of 0-10%. The intensities of the pyro…
abstract: Over the years, there has been significant interest in the conversion of methane to methanol. This has been due to the abundant nature of natural gas which is composed mainly of methane. In order to prevent over-oxidation of CO2, CO, and HCOOH, it has been demonstrated that copper-exchanged zeolites can kinetically trap activated methane as strongly bound methoxy groups. We describe the process by which over oxidation products are produced in great detail. We have investigated the impact of heterometallic extra-framework motifs on the temperature gradients of each step. We also discuss quantum-mechanical computations of activated copper-exchanged zeolites; realizing how these systems have evolved at the molecular level will open up possibilities for enhancing reactivity.Here, we used quantum-mechanical methods to study dipyrrinones. These are nonfluorescent yellow-pigmented components of bilirubin, when excited with UV/blue light experiences Z to E isomerization and produce highly fluorescent compounds like N,N-methylene-bridged dipyrrinones and xanthoglows. The first instances of dipyrrinone analogues with fluorescence without covalently bonding the nitrogen atoms of the pyrole and pyrrolidine are described in this thesis. We also considered the possibility of using quantum-mechanical calculations to develop the brightest series of pyronin fluorophores. Typically, pyronin Y and B (PY and PB, respectively) are used in staining applications. However, these dyes have low fluorophore brightness, we developed the brightest series of pyronin fluorophores ever reported, these systems outperform both pyronin Y and B through a combination of experimental and theoretical work (PY and PB). The pyronins have a low fluorophore brightness, though, and there is not a clear process in the literature for creating enhanced variants. The best agreement for this group of systems is obtained using DFT functionals with an exact Hartree-Fock exchange of 0-10%. The intensities of the pyro…
author: Suleiman, Olabisi
date published: 2023
date modified: 2026-07-27T21:48:09Z
provider: University of Nevada - Reno
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: University of Nevada - Reno

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property ID: Handle
value: http://hdl.handle.net/11714/8515