Chemistry Commons^™

Chem 403: Analysis Of Arsenic In Wine Using Xrf, Hannah Meyls

Virtual 2020 Spring Student Showcase for Research and Creative Inquiry

Arsenic contamination in food and beverages is a problem due to the harm it can cause consumers. Currently in the United States there is no regulation limit. Red, white, and pink wines will be analyzed for their concentration of inorganic arsenic. Analysis of the wines will be analyzed by x-ray fluorescence spectroscopy (XRF). From this experiment we hope to develop a new method for measuring low concentrations of arsenic in wine.

Mycobacteriophage Morphology As A Diagnostic For Cluster Assignment, Ethan Dionne

Chemistry & Biochemistry Student Scholarship

Major: Biochemistry

Faculty Mentor: Dr. Kathleen A. Cornely, Chemistry and Biochemistry

Phages are viral bodies that infect bacterial hosts, and have shown promising applications as alternatives to antibiotics for the treatment of bacterial infections. This project examines the morphology of siphoviridae mycobacteriophage, which have long, flexible, non-contractile tails as well as the characteristic head, called a capsid. Using electron microscopy photos of sequenced phages, tail length and capsid diameter were measured and compared to further characterize morphological relationships between genetically distinct phages. The data presented has the potential to work as a diagnostic tool to classify unsequenced phages to genetically …

Towards The Development Of Low-Cost And Easily-Deployable Sensing Platforms For Phosphate, Maureen Pontarelli, Thomas Koch

Chemistry & Biochemistry Student Scholarship

Maureen Pontarelli ’20
Major: Chemistry

Thomas Koch '20
Major: Biochemistry

Faculty Mentor: Dr. John Breen, Chemistry and Biochemistry

Exploration Of K2 Mycobacteriophages With Bred​, Colby Agostino, Olivia Schmitt

Chemistry & Biochemistry Student Scholarship

Colby Agostino ’22
Major: Biochemistry and Computer Science

Olivia Schmitt ’22
Major: Biochemistry

Faculty Mentor: Dr. Kathleen A. Cornely, Chemistry and Biochemistry

ZoeJ and Marcoliusprime are mycobacteriophage capable of infecting tuberculosis causing bacteria via the lytic and lysogenic cycles. The lytic cycle is the form of viral replication that results in cell death. Lysogeny involves phage DNA being integrated with the DNA of the host cell and preserved through binary fission. However, the bacteria causing tuberculosis do not die in the lysogenic phase. This research project will involve creating mutants of ZoeJ and Marcoliusprime that will not contain the genes …

Structure Activity Relationship (Sar) Studies Of Neurotoxin Quinoline-Derivatives, Dylan Smeyne

Honors College Theses

Structure activity relationship (SAR) studies are performed in order to identify the core structure that is responsible for the biological activity of an organic molecule. Recently, we have synthesized a drug prototype which contains several functional groups, such as an alcohol, an ester, a fluorine, and an aromatic ring. While studying in vivo toxicity of this molecule in zebrafish (Danio rerio) embryo, we observed that it has a unique biological activity that causes a sudden inactivity in embryo movement. Continued investigation revealed that this molecule blocks sodium channels in neurons causing a temporary anesthesia in Danio rerio embryo. The biological …

324— Synthesis Of Alternative Fuels Using Bimetallic Hydrogen Activation For Clean Energy, Olivia Schoenfeld, Jayesh Patil

GREAT Day Posters

Our project aims to develop catalysts for the conversion of hydrogen gas to carbon-based liquid fuels with high energy density. Our approach involves bimetallic catalysts, supported by bifunctional ligands, which have the potential to break the symmetry of the hydrogen molecule. Oxidative addition of hydrogen across a metal-metal bond is expected to produce a metal hydride complex featuring both a hydridic metal hydride and an acidic metal hydride. We anticipate metal dihydrides of this nature will be poised for the hydrogenation of a carbon source such as carbon dioxide. Here we report the synthesis and NMR characterization of key bifunctional …

Sequence Changes Modulate Peptoid Self-Association In Water, Amelia A. Fuller, Christian J. Jimenez, Ella K. Martinetto, Jose L. Moreno Jr., Anna L. Calkins, Kalli M. Dowell, Jonathan Huber, Kyra N. Mccomas, Alberto Ortega

Chemistry and Biochemistry

Peptoids, N-substituted glycine oligomers, are a class of diverse and sequence-specific peptidomimetics with wide-ranging applications. Advancing the functional repertoire of peptoids to emulate native peptide and protein functions requires engineering peptoids that adopt regular secondary and tertiary structures. An understanding of how changes to peptoid sequence change structural features, particularly in water-soluble systems, is underdeveloped. To address this knowledge gap, five 15-residue water-soluble peptoids that include naphthalene-functionalized side chains were designed, prepared, and subjected to a structural study using a palette of techniques. Peptoid sequence designs were based on a putative amphiphilic helix peptoid bearing structure-promoting (S)-N-(1-naphthylethyl)glycine residues whose self-association …

295— Biomimicry: Investigating The Active Site Model Of Lactate Racemase, Stephanie Podguski, Maisy Ross

GREAT Day Posters

Because of humans’ heavy impact on nature with industrialization and resource extraction, biomimetics, also known as biomimicry, is a study that has emerged. Biomimetics utilizes observations from nature to comprehend the principles of underlying mechanisms and apply concepts that may benefit science, medicine, engineering and the like. An area of biochemistry we are applying this to is the lactate racemase enzyme.This metalloenzyme is found in many prokaryotic organisms and catalyzes the interconversion between the two optical isomers of lactic acid. The structure of this enzyme consists of a square-planar nickel (II) ion coordinated by a histidine residue and a pincer …

174— Developing Oxidation Of Alcohols In Sand, John Lepore, Stephanie Alvarez Merlos, Katelynn Dux, Theresa Lam

GREAT Day Posters

We present the oxidation of alcohols into aldehydes and ketones using (NH4)2Cr2O7 in sand. Several alcohols undergo oxidation using an appropriate solvent to afford aldehyde and ketones in good yields. The reactions were analyzed by TLC, 1H and 13C-NMR. The developed reaction is also compared to reactions done using silica gel.

354— Observation Of Acid Penetration Of Nano-Gold Doped Sol-Gel System, Mir Ali, Eric Koessler

GREAT Day Posters

The penetration of the acid into gold doped sol-gel material was measured. The acid penetration speed increased as the nano size increased up from 5 nm to 20 nm. Then there was almost no penetration at 60 nm. The nano dependent rate change was complex and needs to be investigated further. Also, recent new methodology to create the gel showed a significance stability and it took more than a few days to complete the penetration.

154— Alfalfa Hay As Non-Human Feedstock For Second Generation Biofuels: Hope Or Hoax? Part Ii, Arianna Soriano, Sofia Kostrinsky, Barnabas Gikonyo

GREAT Day Posters

The excessive use of fossil fuels has negatively impacted the environment because of greenhouse gas emissions. Researchers are now searching for ways to counterbalance the damage which has been done to the Earth after centuries of greenhouse gas emissions. Potential alternatives to fossil fuels include biofuels, an overlooked and cost-effective source of energy. Many efforts have been focused on the production of first-generation biofuels, fuels attained from human food sources, such as corn. First-generation biofuels have been linked to the increase in food prices, which is a problem because it negatively impacts many developing countries. Our research is geared towards …

183— Cannabis Sativa: Pretreatment And Fiber Content Analysis, Dina Bú, Arianna Soriano, Sofia Kostrinsky, Sarah Schmidlin, Barnabas Gikonyo

GREAT Day Posters

Cannabis Sativa commonly known as hemp, is one of the fastest growing plants whose refined products have immense commercial value. Refined hemp is included in various products: biofuels, biodegradable plastics, textiles, dietary supplements, paper, clothing and much more. Hemp fibers are also used in construction and manufacturing applications as a way to strengthen composite products. These qualities make hemp a high yielding, sustainable, and environmentally friendly crop with the potential to yield valuable raw materials for a large number of applications. Our research evaluates the pretreatment of hemp and the comparative analysis of the fiber content thereof. Our goal is …

385— Optimizing Nitrogen Concentrations To Maximize Lipid Yields For Biodiesel Production, Wady Jacoby, Daria Zhogina, Pavel Ananev, Lauren Saggese, Max Muller, Barnabas Gikonyo

GREAT Day Posters

Select subspecies of microalgae are considered to be the most promising candidates for third generation renewable resources of biodiesel. Algae not only ingest excess carbon emissions from the atmosphere, they also convert it into energy-dense lipids which can be harvested, and then transformed into biodiesel. However, before the fuel industry can adopt algae farming as a realistic alternative to fossil fuels, the process of harvesting algal lipids must be optimized further. Our research aims to make algal lipid extraction more realistic by determining the ideal growing conditions of the algae species Chlorella Vulgaris. Our research this semester focused on two …

Volume 12, Haleigh James, Hannah Meyls, Hope Irvin, Megan E. Hlavaty, Samara L. Gall, Austin J. Funk, Karyn Keane, Sarah Ghali, Antonio Harvey, Andrew Jones, Rachel Hazelwood, Madison Schmitz, Marija Venta, Haley Tebo, Jeremiah Gilmer, Bridget Dunn, Benjamin Sullivan, Mckenzie Johnson

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

Immortality in the Mortal World: Otherworldly Intervention in "Lanval" and "The Wife of Bath's Tale" by Haleigh James

Analysis of Phenolic Compounds in Moroccan Olive Oils by HPLC by Hannah Meyls

Art by Hope Irvin

The Effects of Cell Phone Use on Gameplay Enjoyment and Frustration by Megan E. Hlavaty, Samara L. Gall, and Austin J. Funk

Care, No Matter What: Planned Parenthood's Use of Organizational Rhetoric to Expand its Reputation by Karyn Keane

Analysis of Petroleum Products for …

Analysis Of Petroleum Products For Forensic And Environmental Applications, Sarah Ghali, Sarah Porter

Virtual 2020 Spring Student Showcase for Research and Creative Inquiry

In both forensic and environmental applications, it is often important to identify ignitable liquid (IL) residues, to find a suspect or to clean up an oil spill. The ASTM method is commonly used; the extraction methods vary, but the data collection is the same. The instrument used in the ASTM method is gas chromatography mass spectroscopy (GC-MS), which allows a visual identification of the IL contaminating the sample. In this study, the use of Fourier transform infrared spectrometry (FTIR) was used in conjunction with chemometric analysis. Samples were prepared were to simulate an oil spill in natural waters. Two chemometric …

Analysis Of Phenolic Compounds In Moroccan Olive Oils By Hplc, Hannah Meyls, Sarah Porter

Virtual 2020 Spring Student Showcase for Research and Creative Inquiry

Five extra virgin olive oils collected from farms in Morocco were analyzed for phenolic compounds. To complement these data, the chemical composition of the olive oils were analyzed by high-performance liquid chromatography. Several phenolic compounds were identified and quantified in the olive oils. Specifically, levels of oleuropein and luteolin were quantified in the low mg/kg range, and qualitative comparisons were made between the oil samples for tyrosol, vanillic acid, and apigenin. To compare extraction efficiency of different extraction solvents, methanol and DMF were used.

The Effects Of Storage Conditions And Time On Extracted Ignitable Liquids, Sierra N. Strnisa, Stephanie J. Wetzel

Graduate Student Research Symposium

In arson investigation, the presence of ignitable liquid is important in determining intent. In some cases, extracts of fire debris recovered from the scene must be stored for later analysis; though little is known about how to properly store extracted samples while upholding analytical integrity over time. Three petroleum distillates were selected as samples and extracted onto activated charcoal strips using a passive headspace method. Samples were transferred to a nylon fire debris bag or PTFE-lined glass vial. Once contained, samples were stored at room temperature or refrigerated for 3, 6, and 9 months then analyzed using gas chromatography mass …

Surveillance Of Microplastic Pollution In Central Virginia Freshwater Ecosystems, Alexandra Reddy

Senior Honors Theses

Aquatic organisms often mistake microplastic particulates (MP) as food and inadvertently ingest the particulates, which can biomagnify through the food chain. While MP ingestion is well-researched in the marine environment, little is known about microplastics in freshwater  ecosystems. This project explores MP occurrence in an ecologically significant freshwater invertebrate: crayfish. Crayfish from two Central Virginia streams are collected to identify MP in the digestive tracts and gill filaments, and characterize the MP using analytical chemistry techniques. It was determined that MP were present in the digestive tracts and gill filaments of crayfish collected from both streams, and that MP frequency …

Modeling The Alkaline Hydrolysis Of Diaryl Sulfate Diesters: A Mechanistic Study, Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge, Shina C. Kamerlin

Chemistry and Biochemistry Faculty Publications

Phosphate and sulfate esters have important roles in regulating cellular processes. However, while there has been substantial experimental and computational investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis, there is far less work on sulfate ester hydrolysis. Here, we report a detailed computational study of the alkaline hydrolysis of diaryl sulfate diesters, using different DFT functionals as well as mixed implicit/explicit solvation with varying numbers of explicit water molecules. We consider the impact of the computational model on computed linear free-energy relationships (LFER) and the nature of the transition states (TS) involved. We obtain good …

Breakthroughs In Obtaining Qm/Mm Free Energies, Phillip S. Hudson

USF Tampa Graduate Theses and Dissertations

The computation of free energy is pivotal to understanding the fundamental nature of chemical phenomena. That is, whether a specific molecular outcome occurs spontaneously or is inherently unfavorable. The need to do this with consistent accuracy begs for the use of quantum mechanical (QM) methods. However, techniques for directly computing free energy differences with QM or mixed QM/MM methods are untenable, as the computational expense is quite exorbitant. At present, the most feasible approach for obtaining QM/MM free energies is employing the so-called indirect cycle, which relies on accurately computing free energy differences between low (e.g., molecular mechanical, MM) and …

Synthesized Tripodal Amine As Potential Anti-Cancer Therapeutic, Abigail G. Mcnamee

Honors College Theses

Cancer remains a prevalent disease today. This disease may manifest itself in many different ways and affect a variety of tissues with everything from the brain to the blood. With this wide diversity of cancer types, treatment can be complicated since there is not a “one size fits all” treatment for the disease. Surgery, radiation, and chemotherapy are all options that must be weighed with their benefits and side effects. Ultimately though, there are not enough effective treatment options available for every type of cancer. This leaves many with the grim prognosis of never being cured. With this clear need …

Computational Chemistry In The Cloud, Gregory Campbell

19th Annual Celebration of Undergraduate Research and Creative Activity (2020)

Computational chemistry requires expensive computers and significant computer expertise. We are remedying these issues by using cloud computing to lower costs and by developing our Server In The Cloud (SITC) script to reduce the need for local expertise. SITC implements computational chemistry engines with the user-friendly WebMO interface on Google and Amazon cloud computers. In this way, we are making computational chemistry cheaper and more accessible to a wider range of chemistry students and researchers.

Inorganic Chemistry Faculty Value Student-Centered Learning, But Time Constraints And Student Evaluations Discourage Change, Jenna Savage, Hope Heideman

19th Annual Celebration of Undergraduate Research and Creative Activity (2020)

Improving student success in chemistry requires faculty change, but change is hard. The Interactive Online Network of Inorganic Chemists (IONiC) is a community of practice (CoP) that offers teaching resources for inorganic chemistry faculty. We are studying the ways in which CoPs can promote faculty change. IONiC is supporting twenty inorganic chemistry faculty in implementing effective teaching methods into their foundation-level inorganic chemistry courses. In order to better understand how faculty make decisions about teaching, these faculty were interviewed about their teaching beliefs, approaches, and dissatisfactions. The interview data were coded via thematic content analysis and have shown that inorganic …

Mechanistic Survey Of Rhodium-Catalyzed Decarbonylation Reactions: A Kinetics Study, Julia Loula, Erik Schoonover

19th Annual Celebration of Undergraduate Research and Creative Activity (2020)

The kinetics involved in the reaction pathways of transition metal-catalyzed carbon-carbon bond activation reactions can provide key insights into the mechanism. Previous work has shown that pyridyl ketones undergo rhodium-catalyzed decarbonylation reactions. The determination of the mechanistic pathway of this reaction could allow for the knowledge necessary for exploring alternative reactivity. Utilizing in situ Fourier Transform Infrared Spectroscopy (FTIR) and Nuclear Magnetic Resonance Spectroscopy (NMR), kinetic analysis of the decarbonylation reaction is being performed with various substituted pyridyl ketones. Initial rate constants will be used to compare the electronic effects of substituents, providing insight of the intermediates involved.

Development Of Paper-Based Screen-Printed Carbon-Paste Electrode For Sensing Glucose For Diabetics, Yechan Hwang

19th Annual Celebration of Undergraduate Research and Creative Activity (2020)

In recent years there have been many interests in developing paper based electrodes.[1] The purpose of this project is to develop a working paper-based electrode that can detect glucose via an enzyme and redox mediator (Tris(5-amino-1, 10-phenanthroline) Iron(II)). In the process of developing a paper-based electrode, cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) were used as primary methods. The redox mediator was electropolymerized onto glassy carbon (GC) and carbon-paste electrodes (CPE) and their subsequent charge-transfer properties were characterized using CV and EIS. Cyclic voltammetry characterization studies of the electropolymerized films revealed excellent charge transfer properties with ΔEp ~0 mV. …

Rhodium-Catalyzed Carbon-Carbon Bond Activation Utilizing Removable Amide Directing Groups, Claire Muckian, Greg Hedrick, Jonathan Vanden Akker, Constance B. Anderson

19th Annual Celebration of Undergraduate Research and Creative Activity (2020)

Carbon-carbon bonds are known for their relative stability. Past research has shown that certain metal catalysts are capable of breaking carbon-carbon bonds when a chelating directing group is present in the molecule. Methods involved in carbon-carbon bond activation could be greatly expanded through the use of removable directing groups.

This work employs amides as removable directing groups. These rhodium-catalyzed reactions involve successful C–C bond activation of the amides followed by coupling with a variety of substrates including Michael acceptors, alkenes, and boronic acids. Ongoing studies are required to optimize the reaction, to explore the substrate scope, and to determine the …

Efficient Eco-Friendly Syntheses Of Dithiocarbazates And Thiosemicarbazones, Nur Halilatul Sadiqin O. Ali, Malai Haniti S. A. Hamid, Nurul Amirah 'Aqilah Mohamad' Asri Putra, Hajar Azirah Adol, Aminul Huq Mirza, Anwar Usman, Tasneem A. Siddiquee, Md. Rejaul Hoq, Mohammad R. Karim

Chemistry Faculty Research

Eight Schiff bases have been synthesized by conventional and three different eco-friendly methods, whereby two aromatic carbonyl compounds viz. 2-thiophenecarboxaldehyde and salicylaldehyde were reacted with S-methyl, S-benzyl, and S-n-octyl-dithiocarbazates and thiosemicarbazide. In order to evaluate the efficiency of the synthesis methods, the time to complete the reaction and the yield of the Schiff base synthezised by eco-friendly methods, such as solvent-free grinding, water as a solvent, and lemon juice as catalyst, were compared with those synthesized by the conventional method. The chemical structures of all the synthesized Schiff bases, where two of them are …

Extensible Interface For A Compact Spectrophotometer For Teaching Molecular Absorption In The Undergraduate Laboratory, Edward Navarre

SIUE Faculty Research, Scholarship, and Creative Activity

A simple computer interface for controlling a compact spectrograph for use as a spectrophotometer in an undergraduate teaching laboratory was developed. The project was implemented on a Raspberry Pi computer which permits the integration of a light source into the software. The interface was written in Python to facilitate modification by the user and because of its compatibility with several computing platforms. An implementation of the project in Linux on a Raspberry Pi computer is described.

R-Silsesquioxane-Based Network Polymers By Fluoride Catalyzed Synthesis: An Investigation Of Cross-Linker Structure And Its Influence On Porosity, Nai-Hsuan Hu, Joseph C. Furgal

Chemistry Faculty Publications

Silsesquioxane-based networks are an important class of materials that have many applications where high thermal/oxidative stability and porosity are needed simultaneously. However, there is a great desire to be able to design these materials for specialized applications in environmental remediation and medicine. To do so requires a simple synthesis method to make materials with expanded functionalities. In this article, we explore the synthesis of R-silsesquioxane-based porous networks by fluoride catalysis containing methyl, phenyl and vinyl corners (R-Si(OEt)) combined with four different bis-triethoxysilyl cross-linkers (ethyl, ethylene, acetylene and hexyl). Synthesized materials were then analyzed for their porosity, surface area, thermal stability …

Research And Review Of Polymethyl-Methacrylate Copolymers In The Development Of Enhanced Pharmaceutical Delivery Systems, Jake Dyess

Senior Honors Theses

The following thesis shall primarily explore the current research regarding the implementation of modifiable microscopic and nanoscopic polymer particles as novel pharmaceutical delivery systems. Polymethacrylate-based copolymers, such as Eudragit^TM, are sensitive to alterations in pH levels, becoming increasingly more soluble in response to an increase in pH. The selective solubility and modifiable nature of these polymers allows for greater flexibility of treatment options for patients (Patra et al., 2017). The wide range of functionality of polymethacrylate (PMA) may provide solutions to challenges relating to the current treatment and therapy of certain conditions. Research indicates that PMA based micro- …