Chemistry Commons^™

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 …

Interactions Of Tug-Ubl1 And Insulin And Implications For Glucose Uptake, Megan Kohout

Celebrating Scholarship and Creativity Day (2018-)

TUG-UBL1 (Tether Containing UBX Domain for GLUT-4 Ubiquitin Like 1) is a glucose transporter 4 (GLUT4) regulating protein which facilitates the release of GLUT4 transport vesicles when insulin stimulation is present. To understand the role of TUG-UBL1 in glucose metabolism, especially for type two diabetic patients for whom increases in insulin concentration do not correlate with increased glucose uptake, we explored the research question of whether TUG-UBL1 binds to insulin. Initially, models of full-length TUG-UBL1 (amino acids 1-473), the GLUT4 binding domain of TUG-UBL1 (amino acids 86-337), and the insulin heterodimer were built using PHYRE2. All of these structures were …

The Effects Of Paclitaxel On Cellular Migration And The Cytoskeleton, Ashley Salguero-Gonzalez

Thinking Matters Symposium

In a clinical setting, some patients are exposed to an anti-cancer chemotherapy agent, paclitaxel. Cancerous cells undergo rapid, continuous cell division without control. Chemotherapy treatments try to slow and stop the uncontrollable cell division cycles and eliminate cancerous cells in the process. Paclitaxel serves as a treatment for some types of cancers, including lung, melanoma, bladder, and esophageal. Because it targets the cytoskeleton, paclitaxel can also influence cell migration. This project utilizes a cellular migration assay and an immunohistochemistry assay to analyze the effects of paclitaxel on the movement of cells and on the cytoskeleton of neuroglia rat cells with …

Designing Experiments: The Impact Of Peer Review Structure On Organic Chemistry Students' Experimental Designs, Katie Patterson

Department of Chemistry: Dissertations, Theses, and Student Research

To better understand how peer review can be used to support students when designing experiments, the current thesis examined how the structure of the peer review template affects the kinds of feedback students give and the revisions that they make. I utilized a quasi-experimental design to investigate the effects that the peer review template had on the outcome of an experimental design task. A sample of 195 students enrolled in an Organic Chemistry I course participated in the study. The students were divided into two groups, one of which was given a scaffolded peer review template and the other was …

Volume 13, Payton Davenport, Audrey Lemons, Jacob Shope, Haley Smith, Cassandra Poole, Rachel Cannon, Rachel Boch, Suzanne Stetson

Incite: The Journal of Undergraduate Scholarship

Introduction Dr. Roger A. Byrne, Dean

From the Editor Dr. Larissa “Kat” Tracy

From the Designers Rachel English, Rachel Hanson

The Effect of Compliment Type on the Estimated Value of the Compliment by Payton Davenport, Audrey Lemons, and Jacob Shope

The Imperial Japanese Military: A New Identity in the Twentieth Century, 1853–1922 by Haley Smith

Longwood University’s campus: Human-cultivated Soil has Higher Microbial Diversity than Soil Collected from Wild Sites by Cassandra Poole

Reminiscent Modernism: Poetry Magazine’s Modernist Nostalgia for the Past by Rachel Cannon

Challenges Faced by Healthcare Workers During the COVID-19 Pandemic: A Preliminary Study of Age and …

X-Ray Crystallographic Analysis Of Quinoline N-Oxide And Isoquinoline N-Oxide With Zinc Halides, Nitrates, Perchlorates., Erin N. Groneck

GS4 Student Scholars Symposium

We have worked to analyze the chemistry between aromatic N-oxides, Quinoline N-oxide and Isoquinoline N-oxide, with zinc halides, nitrates, and perchlorates by X-ray crystallography. These structures were formed by reaction of the aromatic N-oxides with an equivalent of the zinc halide, nitrate, or perchlorate. These N-oxides had been chosen due to being the focus of this study. We will present the crystallographic X-ray structures of the synthesized novel complexes of the N-oxides with either a zinc halide, zinc nitrate, and zinc perchlorate.

Raman Spectroscopic And Quantum Chemical Investigation Of The Pyridine-Borane Complex And The Effects Of Dative Bonding On The Normal Modes Of Pyridine, Ethan C. Lambert, Benjamin W. Stratton, Nathan I. Hammer

Faculty and Student Publications

The pyridine-borane (PyBH3) complex was analyzed by Raman vibrational spectroscopy and density functional theory to elucidate its structural and vibrational properties and to compare these with those for neat pyridine (Py). The borane-nitrogen (BN) bond length, the BN dative bond stretching frequency, and the effects of dative-bonded complex formation on Py are presented. Rather than having a single isolated stretching motion, the complex exhibits multiple BN dative bond stretches that are coupled to Py's vibrations. These modes exhibit large shifts that are higher in energy relative to neat Py, similar to previous observations of Py/water mixtures. However, significantly higher charge …

New Synthetic Reactions Enabled By Protected Oxyallyl And Amidoallyl Cations, Binod Nepal

LSU Doctoral Dissertations

This dissertation entails design and development of two new synthetic methodologies made possible through the generation of cationic species, namely oxyallyl and amidoallyl cations. Chapter 1 involves literature survey on generation and trapping of oxyallyl cations. Mostly known for cycloaddition reactions with these elusive species, the most recent approach of direct nucleophilic capture of oxyallyl cations are discussed. Apt design of substrates and reaction conditions by Kartika Group to access a-electrophilic carbon towards the synthesis of a variety of value-added compounds, i.e., 1,4- and 1,6-dicarbonyls, carbazoles, densely substituted pyrroles and furans are elaborated.

Chapter 2 focuses on our discovery of …

Synthesis And Characterization Of A Novel Reaction-Based Azaborine Fluorescent Probe Capable Of Selectively Detect Carbon Monoxide Based On Palladium-Mediated Carbonylation Chemistry, Samuel Moore, Carl Jacky Saint-Louis

Symposium of Student Scholars

Azaborines are fascinating compounds because they possess valuable properties such as photochemical stability, have high molar absorption coefficient and high fluorescent quantum yields, as well as large Stokes shifts and tunable absorption/emission spectra. Here, we designed, synthesized, and will examine a novel reaction-based azaborine fluorescent probe capable of selectively detect carbon monoxide (CO) based on palladium-mediated carbonylation chemistry. This novel azaborine fluorescent probe will exhibit high selectivity for CO and display a robust turn-on fluorescent response in the presence of CO in aqueous buffer solution.

Ketal-Azaborine Versus Ketal-Azaborine With A Spacer: Structural Effects On The Photophysical Properties Of Tunable Heteroaromatic Polycyclic Chromophores, Albert Campbell, Janiyah Riley, Samuel Moore, Albert Campbell

Symposium of Student Scholars

Flat-structured heteroaromatic polycyclic compounds with extended conjugated π-systems such as azaborines are in high demand in the material and imaging technology markets because of their unique features such as simultaneous tunability of fluorescence color and intensity. We have designed, synthesized, and investigated a series of novel conjugated thermally stable ketal-azaborine chromophores that contain a phenyl ring as a spacer between electronic moieties and the ketal-azaborine core as easily tunable high-luminescent organic materials. We investigated the impact of the phenyl spacer on the ketal-azaborine unit. We examined the structural effects on their photophysical properties by incorporating electron –donating and –withdrawing substituents …

Azaborine Versus Azaborine With A Spacer: Structural Effects On The Photophysical Properties Of Tunable Azaborine Chromophores, Kaia Ellis, Janiyah Riley, Lyric Gordon, Janiyah Riley

Symposium of Student Scholars

Azaborines are fascinating compounds because of their valuable and interesting optical properties making them suitable to be utilized in many optoelectronic devices. We have designed, synthesized, and investigated a series of novel conjugated thermally stable azaborine chromophores by incorporating a phenyl ring as a spacer linking the chromophore to different electronic moieties as easily tunable high-luminescent organic materials. We investigated the effect of the phenyl spacer on the azaborine unit. The substituent effects of different electronic moieties were investigated by the insertion of electron –withdrawing and –donating moieties to the phenyl spacer. We examined the role of the electron –donating …

Gravimetric Determination Of The Adsorption Capacity Of Zirconium Hydroxide For Isopropanol, Riley Bennett

Symposium of Student Scholars

Zirconium hydroxide’s adsorption properties make it useful for the decomposition of chemical warfare agents and toxic industrial chemicals. In the current study, isopropanol is used to examine the adsorption behavior of the zirconium hydroxide surface sites through a series of microreactor experiments. Initially, the mass delivery of isopropanol is calibrated as a function of temperature and gas flow rate. Separate experiments can then be done by flowing the isopropanol mixture through a sample of zirconium hydroxide to quantitatively determine the amount of isopropanol that can adsorb onto a sample of zirconium hydroxide. FT-IR spectra of the gas mixtures flowing from …

The Investigation Of Geologically Relevant Metal Phosphites As A Plausible Source Of Phosphorus In Prebiotic Chemistry, James Quarles, Amelia Shengaout, Kimberly Meyberg, Heather Abbott-Lyon

Symposium of Student Scholars

To understand the origin of life, the abiotic incorporation of phosphorus in energy-promoting molecules like adenosine triphosphate (ATP) need to be identified. However, a consensus has not been reached on the source of phosphorus for prebiotic chemistry on Archaean Earth. One hypothesis is that metal phosphites were an important source of phosphorus for prebiotic chemistry. The primary issue with this hypothesis is the lack of phosphites in the geological rock record, where different phosphorus compounds (mostly inorganic phosphates) are observed instead. Two geologically relevant metal phosphites with varying waters of hydration, CaHPO3 and MgHPO3, were synthesized, structurally characterized, and thermally …

General Chemistry Students’ Cognitive Engagement And What They Attend To During A Three-Dimensional Modeling Activity Focused On Chemical And Physical Properties Of Coordination Complexes, Hailey Knoeferl, Tiyana Mccullough, Tia Gordon, Cassidy Terrell, Adriane Randolph, Kimberly Linenberger Cortes

Symposium of Student Scholars

In chemistry, three-dimensional models are being used to help students comprehend advanced topics within the subject. Because a greater cognitive load is often related to three-dimensional models, learning what raises the cognitive load and determining the best way to measure it is critical. From there, steps can be taken to help lower the cognitive load and make the material easier for students to comprehend. To understand cognitive load concerning models, students were presented with physical three-dimensional models of various coordination complexes and asked to determine bond angles, the metal present in the complex, polarity, and to draw possible isomers and …

Computer Simulation Of Raman Spectra And Mode Assignment: Application To Methane, Oluwaseun Omodemi, Ciara Tyler, Martina Kaledin

Symposium of Student Scholars

This work uses driven molecular dynamics (DMD) method, in conjunction with an analytic PES calculated using MP2/aug-cc-pVDZ energies to identify and assign Raman vibrational modes of methane. Recently, a new linearized approach was proposed for the Polarizability Tensor Surfaces (PTS) that yields a unique solution to the least-squares fitting problem and provides a competitive level of accuracy compared to the non-linear PTS model. We used the previously reported B3LYP/6-31+G(d) molecular geometries for CH₄ and generated a new PTS at the MP2/aug-cc-pVDZ level of theory. The performance of the linearly parametrized functional form for the CH₄ PTS is examined. …

Corrosion Prevention Of Aluminum Alloy, Andrea Brenner

Symposium of Student Scholars

Aluminum alloy (Al-alloy) is a widely used metal in construction, aerospace, aviation, and other necessary fields due to its lightweight and tweakable properties. However, corrosion is inevitable on metals and alloys, and that causes millions of dollars of revenue loss every year. Therefore, we propose to research fabricating coating to prevent corrosion on Al-alloy. This study uses an iron-based metal-organic framework (MOF) and polyurethane (PU) based composite coating to prevent corrosion on the Al-alloy. The makeup of the composite material is changed by varying the percentage of MOF. In addition, a binder is also used to enhance the homogenization between …

Optimization Of Adsorption Of Methylene Blue Dye On Activated Charcoal, Abigail Seputro

Research and Creativity Symposium

Methylene blue and crystal violet are cationic dyes of high intensity that are commonly discharged in wastewater. The colored compounds in wastewater inhibit sunlight penetration in waterways, resulting in the destruction of aquatic ecosystems. Activated carbon offers an attractive option for the efficient removal of dyes from wastewater due its excellent adsorption ability, highly porous structure, and large thermal/chemical stability. This study was conducted in order to investigate the adsorption of methylene blue dye from aqueous solution by various types of activated charcoal using UV-Vis spectroscopy. The effects of temperature and adsorbent quantity were studied to optimize the efficiency of …

Spin Interactions In New Donor-Acceptor Complexes, Ju Chen

Chemistry and Chemical Biology ETDs

Transition metal complexes ligated by Donor-Acceptor (D-A) biradicals are of interest for probing the degree of electronic coupling between chemically biased radical fragments. The unique nature of their electronic coupling has allowed these systems to serve as ground state analogues of charge separated excited states generated by photoexcitation. We have been interested in how the nature of the acceptor radical affects the magnitude of the electronic coupling matrix element in these biradicals. As such, we have synthesized a new series of D-A semiquinone-verdazyl (SQ-VD) biradical ligands and their transition metal complexes. We have characterized these new complexes by x-ray crystallography, …

Building-Block Approach To The Discovery Of Na8mn2(Ge2se6)2: A Polar Chalcogenide Exhibiting Promising Harmonic Generation Signals With A High Laser-Induced Damage Threshold, Srikanth Balijapelly, Andrew J. Craig, Jeong Bin Cho, Joon I. Jang, Kartik Ghosh, Jennifer A. Aitken, Aleksandr V. Chernatynskiy, Amitava Choudhury

Physics Faculty Research & Creative Works

A new polar quaternary chalcogenide, Na8Mn2(Ge2Se6)2, has been synthesized using the building-block approach by reacting preformed Na6Ge2Se6 and MnCl2 at 750 °C. The structure consists of layers of [Na(1)Mn(Ge2Se6)]3– stacked perpendicular to the c-axis and sodium ions occupying the interlayer space. An indirect bandgap of 1.52 eV has been calculated using density functional theory, which is expectedly underestimated compared to the observed optical bandgap of 1.95 eV derived from diffuse reflectance spectroscopic measurements in the UV/Vis/NIR region. Magnetic measurements confirm the paramagnetic nature of Na8Mn2(Ge2Se6)2 with an experimental magnetic moment of 5.8 μB in good agreement with the theoretical spin …

Computer Simulations And Network-Based Profiling Of Binding And Allosteric Interactions Of Sars-Cov-2 Spike Variant Complexes And The Host Receptor: Dissecting The Mechanistic Effects Of The Delta And Omicron Mutations, Gennady M. Verkhivker, Steve Agajanian, Ryan Kassab, Keerthi Krishnan

Mathematics, Physics, and Computer Science Faculty Articles and Research

In this study, we combine all-atom MD simulations and comprehensive mutational scanning of S-RBD complexes with the angiotensin-converting enzyme 2 (ACE2) host receptor in the native form as well as the S-RBD Delta and Omicron variants to (a) examine the differences in the dynamic signatures of the S-RBD complexes and (b) identify the critical binding hotspots and sensitivity of the mutational positions. We also examined the differences in allosteric interactions and communications in the S-RBD complexes for the Delta and Omicron variants. Through the perturbation-based scanning of the allosteric propensities of the SARS-CoV-2 S-RBD residues and dynamics-based network centrality and …

Optimizing The Alkylation Of Carboxylic Acid Derivatives For Use In The Synthesis Of The Oxidative Metabolites Of Dehp, Hannah Harris

Research and Creativity Symposium

Di(2-ethylhexyl) phthalate (DEHP) is a widely used chiral plasticizer whose primary metabolite (MEHP) and secondary oxidative metabolites have been shown to have peroxisome proliferating and endocrine disrupting effects in mice. The synthesis of these oxidative metabolites is necessary to study their binding affinity to nuclear receptor PPAR. Here, the first step in these syntheses, the construction of the alkyl side chains, was optimized by comparing GC-MS data showing percent composition of the desired alkylation product under varying reaction conditions. The most successful yield with the fewest byproducts was obtained when using LDA as the base, tert-butyl butanoate as the starting …

Elemental Characterization Between Single Origin Arabica And Peaberry Robusta From Vietnam, Docia Atanda, Takoda Chris, Carleigh Mcdonald, Emily Morris

Research and Creativity Symposium

Coffea arabica and coffea canephora (robusta) are the two most common species of coffee. With the rising price and rising global demand for coffee there is an increasing incentive for distributors to pass cheap coffee as more expensive coffee creating a need to verify the authenticity of coffee. This research was conducted to perform elemental characterization of Nguyen brand arabica and robusta coffee grown in Vietnam. The coffee beans were ground and digested by nitric acid digestion. The samples were run using inductively coupled plasma atomic emission spectrometry (ICP-AES) and compared with prepared standards containing calcium, iron, rubidium and manganese. …

Ground Water Iron Concentration, Caroline Sampson, Emma Jones, Katherine Lauderbaugh, Joey Pack

Research and Creativity Symposium

Groundwater samples from Louisa County contain high unknown quantities of iron, resulting in red rust-stained sediments in areas with constant water. This leads to concern over the amount of Fe that contaminates the water, as the WHO suggests levels below 0.3 mg/L, while levels in groundwater can be as high as 5 mg/L. The unknown concentrations of iron can be evaluated through the use of UV-Vis spectroscopy. A set of Fe standards was created using a known concentration (2.5-100 μM) which combined with phenathroline to create an orange ferroin complex, in addtion to hydroxylamine and acetate buffer. The ferroin complex …

Analysis Of Glyphosate In Pond Water By Hplc, Madison Minvielle, Abigail Seputro, Dorothy Haas, Zahia Clemmons

Research and Creativity Symposium

Glyphosate is the main ingredient in several herbicides such as Roundup, Agrisel, and Eraser. While glyphosate is typically not directly harmful to aquatic life, there is the potential for the compound to be indirectly harmful when it is present in runoff that enters aquatic ecosystems. A sample of water from a pond local to sod and agricultural farms was obtained to analyze the presence of glyphosate and make an assessment based on the concentration of glyphosate in the sample of the risk of toxicity to the aquatic life. A 1 mL glyphosate standard of concentration 1000 ug/mL was used to …

Approaches In Molecular Engineering To Optimize The Desired Properties Of Photoactive Molecules, Douglas Joseph Breen

Chemistry and Chemical Biology ETDs

Within this dissertation, photochemical systems that bear significance to next-generation photonic materials and devices are explored. Notable advances in the design, synthesis, and characterization of three distinct groups of photoactive molecules are achieved through molecular design and spectroscopic analysis. First, novel ruthenium sulfoxide complexes bearing substituted phosphine ligands are found to provide extraordinary control over photoisomerization quantum yields. A comparison of these complexes reveals ground-state characteristics that are instrumental in this reactivity, while a novel spectroscopic technique provides rare structural evidence for an O-bonded metastable isomer. Ruthenium complexes bearing chelating carbene-sulfoxide ligands rapidly thermally revert from the O-bonded metastable isomer …

Initial Investigation Of The Chemical Contribution Of Hemp To Beer Aroma, Caitlyn Hunt

Undergraduate Research Competition

As the availability and consumer interest in hemp materials increases, the production and consumption of products incorporating hemp and CBD oil has increased. The industrial hemp market has seen a steady increase in value of the market and is projected to reach 26.6 billion USD. South Carolina has seen an increase in the cultivation of hemp and the production of CBD oil. There has been some interest in the market for alternative uses for both raw hemp and the leftover material following the CBD oil extraction process. This interest is a result of hemp-flavored beers in the market. The use …

Identification And Characterization Of Small Regulatory Rna In Streptococcus, Klea Hoxha, William C. Oakes Iii, Nicole M. Ward, L. Brooke Busby

Undergraduate Research Competition

Background: The human gut is a rich habitat for a diverse population of bacteria. These bacteria play a vital role in a multitude of functions. They affect immune responses, metabolism, and even neurological activities. Some inhabitants of the gut biome include the lactic acid bacteria: Streptococcus thermophilus, Lactobacillus acidophilus, and Lactobacillus bulgaricus. These bacteria are essential members of the flora and are non-pathogenic, however, some of their relatives like Streptococcus pyogenes cause severe diseases such as flesh-eating disease. The metabolic functions of these bacteria are mediated by small regulatory RNAs (sRNAs), which are noncoding RNA sequences that fold into complex …

A Step In The Search For Arboviruses: Determining Blood Meals Eaten By Mosquitoes, Carson Mickey, Olivia Shirley, Elody Bensch

Undergraduate Research Competition

Mosquitos are known to spread diseases throughout communities, including viruses, referred to as arboviruses. In 2017, DHEC reported 158 incidents of arboviruses in South Carolina, including West Nile, Dengue Fever, and Zika virus. The infections rate was up from the year before when 124 incidents of arboviruses were reported. Monitoring these infected mosquitos can be an asset for proper health protection in our community. Understanding what the mosquitoes are feeding on can help us better monitor the zoonosis threats that our community faces. A series of primers have been developed that target unique sequences in the cytochrome b gene in …

Biochemical Characterization Of Induced Pluripotent Stem Cell-Derived Cardiomyocytes As A Model Of Barth Syndrome, Alisha J. House

ETD Archive

Barth Syndrome (BTHS) is an X-linked inborn error of metabolism (IEM) which manifests as a multi-systemic disease. One of the primary symptoms is dilated cardiomyopathy, and alongside the cardiovascular disease that arises, patients often experience metabolic abnormalities such as 3-methylglutaconic aciduria, growth retardation, and neutropenia. There has been a need for the development of a suitable in vitro modeling system which will accurately recapitulate the biochemical and physical nature of BTHS. The purpose of this project has been to develop a model for studying the biochemical pathogenesis of Barth Syndrome using human induced pluripotent stem cell-derived cardiomyocytes (hiPSC-CMs). To achieve …

An Investigation Into The Protein Dynamics And Proton Transfer Mechanism Of Class-A Β-Lactamase (Ctx-Ms) By Nmr Spectroscopy, Radwan Ebna Noor

USF Tampa Graduate Theses and Dissertations

Extended-spectrum β-lactamases (ESBLs) of different Enterobacteriaceae (e.g. Escherichia coli, Klebsiella pneumoniae) have developed significant resistance mechanisms against antibiotics. ESBLs, like class A CTX-Ms (cefotaximases) enzymes hydrolyze the β-lactam ring of different antibiotics such as penicillins and third-generation oxyimino-cephalosporins. Although CTX-Ms are repeatedly found in many clinical and community settings, molecular-level information on their function/activity is currently limited to structural studies performed by X-ray crystallography. In order to gain further insights into the structure and functions of this class of proteins, it is also essential to fully understand their dynamic and chemical properties in solution. In order to better understand the …