Physical Sciences and Mathematics Commons^™

Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia

Honors Theses

The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in …

Fast Photochemical Oxidation And Footprinting Of Proteins Via Trifluoromethyl Radical Chemistry, Elaine Morrow

Honors Theses

Fast photochemical oxidation of proteins (FPOP) is a useful tool in proteomics because of the ability for modifications to occur on the scale of microseconds which reduces the modifications to tertiary and quaternary structure allowing for more accurate labeling of the protein. Labels for FPOP are generated from various radicals in our experiments which include hydroxyl radicals and trifluoromethyl radicals. Hydroxyl radicals are easily generated by using an excimer laser (KrF laser, 248 nm) or a UV flash lamp (as a part of the Fox™ System) by the photolysis of hydrogen peroxide. Trifluoromethyl radicals, however, need hydroxyl radicals to be …

Investigations Involving Mononuclear And Dinuclear Transition Metal Catalysts For Photochemical Carbon Dioxide Reduction, Ansu Edwards

Honors Theses

There is currently a global energy crisis, which is in desperate need of solutions. New energy sources are required that will not pollute as much as our longstanding reliance on nonrenewable fossil fuels as an energy source. This pollution involves large amounts of greenhouse gas emissions, predominantly carbon dioxide (CO₂), that contribute to environmental problems such as climate change. In this context, a fairly recent research direction to address this problem is the development of transition metal catalysts that can convert CO₂ into reduced carbon products that can serve as chemical fuels. This work focuses on the …

Applications Of Sodium Azide In The Synthesis Of Tetrazines And Hydrolysis Reactions, My Le

Honors Theses

The inverse electron demand Diels−Alder cycloadditions of heterocyclic azadienes have provided a robust methodology for synthesizing highly substituted and functionalized heterocycles. It is widely used in organic synthesis and the pharmaceutical industry in the divergent construction of screening libraries and bioorthogonal conjugation. Each heterocyclic azadiene was found to possess a unique reactivity toward different classes of dienophiles, display predictable modes of cycloaddition, and exhibit substantial substituent electronic effects impacting their intrinsic reactivity and cycloaddition regioselectivity. Synthesis of 1,2,4,5-tetrazine has been reported in the literature since the late 19th century, showing scientists' tremendous interest in its application.

Herein we attempt to …

Synthesis Of A Dd-Π-Aa Organic Dye For Dye-Sensitized Solar Cells, Hope Lovell

Honors Theses

This project investigates the synthesis of a DD-π-AA (dual donor/dual acceptor) organic dye as a potential sensitizer for dye-sensitized solar cells (DSCs). The design of this dye was based off previous research that found dual donor/dual acceptor dyes exhibited promising results when used in a DSC. The donor groups, acceptor groups, and π-bridge were chosen for their stability, ability to absorb in the near-infrared (NIR) region, and intramolecular charge transfer (ICT) abilities.

While many components of the dye were synthesized, the final stages of the synthetic scheme were not completed due to the loss of time from COVID-19. Had the …

Synthesis And Conductivity Analysis Of A Methyl (Polyethylene Glycol) Comb Polymer, Olivia Fox

Honors Theses

The overall goal of work in this field is to improve materials for use in a variety of applications in fuel cell and battery production. This thesis specifically investigates the synthesis of two variations of a methyl (polyethylene glycol) comb polymer electrolyte (MePEG_nwhere n=7) to understand how the molecular structure of an ion-conducting polymer affects its electrochemical properties. The MePEG used in this synthesis contains seven ethylene glycol groups and was added to a poly (methylhydrosiloxane) comb polymer backbone. In the first sample, the polymer contained only the MePEG sidechain, and in the second sample, the polymer contained …

Indolizine Donor-Based Dyes For Applications In Fluorescence Biological Imaging, William Meador

Honors Theses

NIR emissive fluorophores are intensely researched due to their potential to replace modern imaging procedures. Many molecular strategies have been employed in the literature to optimize fluorophores for deeper NIR absorption and emission, biocompatibility, and higher fluorescence quantum yields. Amongst the fluorophores studied to date, proaromatic indolizine donors are attractive alternatives to traditional alkyl amine and indoline based donors due to their 1) lower energy absorption and emission facilitated by proaromaticity, 2) large Stokes shifts due to increased dihedral angles about the π-system, 3) ease of functionalization and capacity for bioconjugation at the phenyl ring, and 4) potential for further …

Approaches Towards The Synthesis Of Ketamine Metabolites, Ann K. Patrick

Honors Theses

Major Depressive disorder (MDD) plagues society and stands at the forefront of research as MDD affects approximately 16% of the population. Pharmaceutical drugs, including the selective serotonin reuptake inhibitors (SSRIs), have been used for MDD treatment and remain a popular option today. However, current antidepressant treatments have proven to be ineffective in just less than half of the patients. Research continues with the goal to better understand the mechanisms of the pathology of depression and to search for other treatment options. For example, the stress-neurogenesis hypothesis investigates the role of stress and decreased neuroplasticity within MDD.

Supporting the stress-neurogenesis hypothesis, …

A Computational Approach To Predicting And Understanding New Psychoactive Substances (Nps) For Developing A Database For State And Federal Crime Laboratories, Caroline Amelia Spencer

Electronic Theses and Dissertations

The object of this dissertation was to use a computational approach to predict and understand new psychoactive substances (NPS) to develop a database for state and federal crime. The primary scope of the dissertation was to better understand the interactions that take place between new psychoactive substances and their corresponding receptors. Through analysis of the interactions between the amino acids within the receptors and the NPS an understanding into the pharmacology and toxicology of these drugs can be gained. NPS such as synthetic cannabinoids fentanyl and its analogs and kratom have become more problematic for both state and federal crime …

Improvement And Development Of Analytical Forensic Methods: Arson Investigation And Drug Detection In Fingerprints And Hair, Sarah Anne Glenn

Electronic Theses and Dissertations

Forensic science is the cornerstone of criminal investigations. Due to the overexposure of forensic science in the media, the true nature of forensic science is often overlooked. Forensic science is a rigorous exacting science that applies methods developed in the wider scientific community to the analysis of evidence collected from crime scenes. As far back as the 6th century people were using forensics to solve crimes. Since then the science behind forensic science has increased exponentially with new methods being researched and developed. This research aims to address two of the larger subsections of forensic science, arson and drug detection. …

Gold Nanomolecules : Developing Synthetic Protocols, Characterization And Investigation Of Ligand Effects On Structure And Properties, Praneeth Reddy Nimmala

Electronic Theses and Dissertations

The term "Nano" in chemistry refers to particles/molecules in the size range 1 to 100 nm. Gold nanoparticles were used in ancient times in making decorative glass as they produce vibrant, size dependent, colors upon interaction with light. Gold is a preferred choice of metal for the synthesis of nanoparticles mainly due to its inertness to atmospheric conditions and most chemicals. Gold thiolate nanomolecules, which is the primary focus of this dissertation research, are chemical molecules with a fixed number of gold atoms and organo-thiolate ligands. They are of the form Aux(SR)y and possess molecule-like properties as a result of …

Multi-Configurational Investigation Of Thermolytic Pathways Of Highly Strained Ring Systems, Jeffrey Dwayne Veals

Electronic Theses and Dissertations

The isomerization pathways of model high energy structures are of interest because of their relation to high energy density fuels. Electron resonance has been found to greatly affect the relative activation barriers for several isomerization pathways, and the major goal of this research is to accurately describe its role in determining the relative barriers for strain energy release pathways. This research is centered around the potential energy surfaces (PES's) for ? bond breaking and ? bond rotation in these highly strained structures. Of particular interest was how would resonance and or electronegativity affect the allowed/disallonature of the activation barriers in …