Digital Commons Network^™

Quantifying The Role Of Water Quality On Nitrogen Cycling In A Trophic Estuary, Kayla Gonzalez-Boy

Symposium of Student Scholars

Jobos Bay Estuary is an intertidal, tropical estuary located in southern Puerto Rico. The estuary covers about 12 km² and has a variety of habitats, such as seagrass beds, mangroves, mud flats, and coral reefs, which play important roles in sediment trapping and water quality maintenance. Seagrasses also serve as nursery and feeding grounds and provide shelter for macrofauna. Currently, the role of seagrasses and water quality on nitrogen (N) cycling in trophic estuaries is not well constrained. Understanding variations in sediment-based effects on N cycling rates and transformations, and how they are associated with water quality, is an …

Elucidating The Impacts Of Learning Communities On Retention, Student Sense Of Belonging, And Self-Efficacy In Stem, Honour Williams

Master of Science in Chemical Sciences Theses

Student sense of belonging (SoB) and self-efficacy (SE) are necessary aspects of promoting achievement and success in the STEM fields. This study focuses on how learning communities affect students' SoB and SE in relation to STEM as well as demographics, including race, gender, and first-generation status. Students enrolled in either the introductory chemistry lecture or the first-year experience course (students grouped by similar STEM major) were asked to complete a STEM attributes survey (Likert scale) to assess their overall SoB to the university and their chosen major as well as their level of SE in relations to those fields. To …

Investigating The Activity Of Alternative Warheads For Targeted Covalent Inhibition Of The Inhibitor Vertebrate Lysozyme Protein From Pseudomonas Aeruginosa, Katie Hambrick

Master of Science in Chemical Sciences Theses

Pseudomonas aeruginosa (P. aeruginosa) is a Gram-negative bacterium that causes blood and lung infections in hospital environments due to its ability to survive on improperly sterilized medical equipment. P. aeruginosa has developed several multi-drug resistance mechanisms that make it very difficult to treat with current antibiotics.¹ This presents the need for a new class of antibiotics that cannot be overcome by P. aeruginosa’s mechanisms of resistance.

The primary goal of this project was to develop a small library of inhibitors that could later be incorporated into lead compounds for novel antibiotic drug discovery. One of P. …

Probing The Effect Of Nitrogen And Boron Doping On Structures, Properties, And Stability Of C20 Clusters, Ramsay Revennaugh, Martina Kaledin

Symposium of Student Scholars

Fullerenes are carbon molecules arranged in a closed hollow shell to form spherical-like structures. These clusters exist in various sizes, C_n, with the smallest being C₂₀. C₂₀, often when doped with other elements, has shown promise in creating new materials as a catalyst and as energy storage material. Here, we look at the existence of C₂₀ doped with nitrogen or boron atoms using density functional theory (DFT). C₂₀ is doped with one to three boron or nitrogen atoms, respectively, including the five different C₁₈N₂ / C₁₈B_{2 …}

Ab Initio Calculations Of Vibrational Spectra Of Model Peptides, Katheryn Foust, Martina Kaledin

Symposium of Student Scholars

The function of biological molecules is closely related to their spatial structure and conformational dynamics. Therefore, understanding the structure and functions of small peptides contributes to gaining insight into the behavior of more complex systems. The peptide bond (-CO-NH-) is among the very important binding patterns in biochemistry. It links amino acids together, specifies rigidity to the protein backbone, and includes the two essential docking sites for hydrogen-bond-mediated protein folding and protein aggregation, namely, the C=O acceptor and the N-H donor parts. Therefore, the C=O (amide-I) and N-H (amide-A) vibrations provide sensitive and widely used probes into the structure of …

Bis(Difluoroborylamidinates) With Flexible Ethylene Bridges As Bifunctional Aggregation-Induced Emitters, Connor Welch

Symposium of Student Scholars

4,4-Difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) represent one of the most prominent classes of dyes, since they are ubiquitously used in protein and DNA labelling, photodynamic therapies, as luminescent tags, sensors, laser dyes, paint and ink compositions, as well as for electroluminescent devices. [1] This is because of their robustness in terms of photochemical stability, polarity and pH changes of their environment, in particular under physiological conditions. The versatility to introduce multiple functional substituents and ability of BODIPYs to strongly absorb UV-light while providing sharp fluorescence peaks, combined with high quantum yields make these dyes highly attractive for numerous applications. Closely related azaBODIPYs offer …

Azomethine-Containing Moieties For Simple And Degradable Conjugated Polymers, Kimberley Bartlett

Master of Science in Chemical Sciences Theses

Conjugated polymers have been studied for various applications such as electrochromics, organic photovoltaics, organic light-emitting diodes, thin film transistors, biosensors, and energy storage materials. They have received significant attention from many researchers because they are relatively inexpensive and possess a high degree of synthetic tailorability that enables tuning of optical, electrochemical, and physical properties. However, many state-of-the-art polymers require synthetic protocols that use multiple arduous synthetic steps, harmful chemical reagents, and produce toxic byproducts. Additionally, the synthesized polymers are not typically designed to be degradable and will accumulate during waste disposal without end-of-life management strategies. Therefore, there is a need …

Principles Of Chemistry-1, Rajnish Singh

KSU Distinguished Course Repository

Principles of Chemistry, chem 1211, is a 3 credit hour course, the first in a two-semester sequence covering the fundamental principles and applications of chemistry for science majors. Course content includes electronic structure of atoms and molecules, bonding fundamentals, fundamentals of chemical reactions, and gas laws. The course is taught asynchronously and the final exam being a national exam offered by the American chemical society, (ACS), that has to be taken in person.

Hydrogen Bonding In Small Model Peptides; The Dft And Mp2 Study, Gracie Smith, Martina Kaledin

Symposium of Student Scholars

Formamide is a small model compound for the study of the peptide bond. The peptide bond links amino acids together, specifies rigidity to the protein backbone, and includes the essential docking sites for hydrogen-bond-mediated protein folding and protein aggregation, namely, the C=O acceptor and the N-H donor parts. Therefore, the infrared C=O (amide-I) and N-H (amide-A) vibrations provide sensitive and widely used probes into the structure of peptides. This computational chemistry work, we study hydrogen bonds in formamide dimer isomers. We evaluate the accuracy of the density functional theory (DFT) and many-body perturbation theory to the 2^nd order (MP2) …

Investigating The Electrochemical Behavior Of Dihydropyrrolopyroles For Use As Anodically Coloring Electrochromes, Perry Skiouris, Ally Kisiel, Valentino Sorto, Julia Mauro, Graham Collier

Symposium of Student Scholars

Electrochromic materials have found widespread use in consumer electronics, energy saving windows, and military applications. They contain unique electronic properties allowing them to undergo a color change in a redox reaction. One classification of these molecules is known as anodically coloring electrochromes (ACEs). When in solution, these compounds are transmissive in the neutral (ground) state and absorb visible light upon oxidation, by the formation of a radical cation, thus making them colored. The focus of this study is the electronic transitions of this radical cation and how chemical modifications to the structures produce a variable color profile. To design prospective …

Designing And Synthesizing A Warhead-Fragment Inhibitory Ligand For Ivyp1 Through Fragment-Based Drug Discovery, Samuel Moore

Symposium of Student Scholars

Fragment-based drug discovery (FBDD) is a powerful tool for developing anticancer and antimicrobial agents. Within this, magnetic resonance spectroscopy (NMR) provides a comprehensive qualitative and quantitative approach to screening and validating weak and robust binders with targeted proteins, making NMR among the most attractive strategies in FBDD. Inhibitor of vertebrate lysozyme (Ivyp1) of P. aeruginosa serves as an excellent target because of its active cellular location and implications in clinical prognosis for cystic fibrosis and immunocompromised patients. This study uses current NMR and biophysical techniques to develop a covalent, fragment-linked warhead inhibitor for Ivyp1 through synthetic methods, warhead linking, and …

Growth Outcomes Of Pseudomonas Aeruginosa Inhibitor Of Vertebrate Lysozyme Knockouts In Conditions Mimicking The Cystic Fibrosis Lung Environment, Amani Gaddy

Master of Science in Chemical Sciences Theses

Pseudomonas aeruginosa (PA) is a Gram-negative bacterium, often found in cystic fibrosis (CF) patients and can lead to the decline of lung functioning and premature death in 80% of infected patients when microcolonies form within the mucin of the lung. Due to its major capacity for antibiotic resistance, an alternative strategy towards defending against the bacterial invasion of PA is by the antibacterial activity of our own innate immune system with use of elements such as lysozyme. Pseudomonas aeruginosa inhibitor of vertebrate lysozyme class 1 (Ivyp1) is a periplasmic protein produced by gram-negative bacteria that inhibits the enzymatic activity of …

The Identification And Quantification Of Organophosphate Flame Retardants In Raw Materials Utilized In Polyurethane Production, Lindsay Tudor

Master of Science in Chemical Sciences Theses

Flame retardant additives are utilized in various polyurethane applications to comply with industry and flammability standards. Federal regulations and restrictive standards continue to tighten controls on certain impurities found in flame retardant blends. These restrictions include the limitation of organophosphates. Extensive research has been conducted to examine the effects of organophosphates in humans. To date, researchers have predominantly focused on the final product, mainly furniture and bedding products, rather than the raw materials utilized in production. Industrial chemists continue to grapple with the development of an effective method for detecting and quantifying organophosphate compounds in various flame retardant mixtures as …

Analyzing The Interactions Of Thermoresponsive Coacervate-Forming Biodegradable Polyester Encapsulation On Model Protein Structure And Activity, Conner Casterline

Master of Science in Chemical Sciences Theses

Protein therapeutics hold high efficacy in treatment for various diseases including cancer and diabetes. However, the treatment cost is generally higher than other therapeutics mainly due to in vivo protein degradation. This drawback creates demand for more efficient delivery methods to preserve the function and integrity of protein therapeutics. Thermoresponsive coacervate-forming biodegradable polyesters (TR-PEs) are a thermoresponsive molecular packaging system used in protein therapeutic research. The term coacervate refers to a phase-separated solution in which a dense polymer phase separates from the aqueous phase to form nanodroplets within solution, capturing bioactive molecules. Limited research demonstrates if TR-PEs can encapsulate and …

Determining The Structure And Activity Of A Pseudomonas Aeruginosa Protein, Ivyp2, Katherine Letsinger

Master of Science in Chemical Sciences Theses

Various biophysical methods were employed to structurally characterize and assess the activity of an important resistance factor (Ivyp2) from the multi-drug resistant Gram-negative bacterium Pseudomonas aeruginosa. This opportunistic pathogen accounts for approximately 10% of all hospital-acquired infections in the United States and contains a number of virulence factors that aid in its ability to infect and colonize immunocompromised individuals and those with cystic fibrosis. One of these factors – inhibitor of vertebrate lysozyme, or Ivy – neutralizes the lytic activity of lysozyme, an antimicrobial enzyme part of the innate immune system that hydrolyzes the linkages between bacterial cell wall subunits. …

Probing Convergence In Orthogonal Conjugated Catalysis By T4 Lysozyme Utilizing Biophysical Characterization, William Turner

Master of Science in Chemical Sciences Theses

Conjugated polymers have become highly attractive as they afford unique material properties that make them promising for a wide range of applications, such as photovoltaics and drug delivery systems. However, these conjugated polymers require extensive synthetic steps involving hazardous organic solvents or metal-based catalysts yielding toxic waste streams. To remedy this, enzymes have emerged as a highly valuable alternative to synthesizing these polymers as they are able to be produced in environmentally benign conditions and have played a pivotal role in various biosynthetic strategies in recent years. Serving as model systems, lysozymes have been shown to polymerize 2-ethynylpyridine (2-EP) via …

Synthesis, Characterization, And Thermal Investigation Of Metal Phosphites And Potential Implications For Astrobiology, Kimberly Faye Meyberg

Master of Science in Chemical Sciences Theses

The role of phosphorus in biochemistry is well understood. However, the route by which phosphorus was incorporated into early biomolecules on the prebiotic Earth is uncertain. Phosphate, the most prevalent species of phosphorus found in Earth’s geological record, is insoluble and unreactive with organics in aqueous environments. While the most abundant biogenic elements (C, N, H, O, and S) can be found in a volatile phase under terrestrial conditions, phosphorus cannot, suggesting that minerals must have been the main sources of phosphorus on the early Earth. One possible explanation is that phosphite was a major source of reduced, reactive phosphorus …

Simplified Synthesis Of Conjugated Polymers Enabled Via 1,4-Dihydropyrrolo[3,2-B]Pyrrole, Kenneth-John Jack Bell

Master of Science in Chemical Sciences Theses

Conjugated polymers have attracted significant attention as the active layer material in organic electronics, such as organic photovoltaics and light-emitting diodes, partly due to the ability to influence a broad range of properties through structural design motifs. However, high performance conjugated polymers suffer from numerous synthetic steps, generation of toxic waste, and harsh reaction conditions all of which impart additional costs that inhibit their widespread utilization. Therefore, an emphasis on reducing synthetic complexity and utilizing abundant, commercially available starting materials is needed for organic electronics to reach their full potential. Dihydropyrrolo[3,2-b]pyrrole (H₂DPP) chromophores offer a simple one-pot synthesis …

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 …

Corrosion Prevention On 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 …

Molecular Dynamics Simulations Of Vibrational Infrared And Raman Spectra Of H5o2+, Oluwaseun Omodemi, Ivonne Meares, Gabriella Garofalo, Martina Kaledin

Symposium of Student Scholars

We report infrared (IR) and Raman vibrational spectra of H₅O₂⁺ protonated water dimer using computational chemistry methods, the normal mode analysis (NMA), and molecular dynamics (MD) simulations. Various computational methods and basis sets were used. We also located the H₅O₂⁺ stationary points on the potential energy surface using the Gaussian 16 program. The H₅O₂⁺ Zundel complex serves as a benchmark system to study the proton transfer process. We also investigated IR and Raman intensities of other deuterated analogs, such as D₅O₂⁺, D_{4 …}

Impact Of The Water Content In The Therapeutic Deep Eutectic Solvents, Noam Lewit, James Stewart, Oluseyi Olawuyi, Mohammed A. Halim

Symposium of Student Scholars

Deep eutectic solvent(s) (DES) are the new generation of greener and more sustainable solvents, formulated by the complex of hydrogen bond in the molecules. The solvents allow us to achieve a significantly lower freezing point compared to its components, an affordable formulation and a technology that is typically formulated to improve the bioavailability of a drug. In this research project, we synthesized an ibuprofen-menthol based therapeutic deep eutectic solvent and investigated how water content affects the structure and dynamics of the solvent. For synthesizing the ibuprofen-menthol DES, 2.0629 g of Ibuprofen and 4.6881 g of menthol were placed in a …

Analysis Of Kavalactones In Various Consumptive Kava Samples Using Gc-Ms, Stephanie O'Kon

Symposium of Student Scholars

Piper Methysticum, or Kava, is a plant native to the Pacific Islands and is used in various ceremonial and cultural aspects. In the United States, Kava has many dietary forms from sleep aids to mood boosters. The active ingredients found in Kava roots, kavalactones, give users psychoactive effects. However, there are concerns regarding toxicity and unknown safety consumption limits. There are six major kavalactones, and possibly more that have been reported, but not fully researched. The one of interest in this study is kavain. Different solvents, diethyl ether and acetone, have been used in extracting kavalactones from cut kava root. …