Chemistry Commons^™

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 …

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 …

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 …

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- …

Biological Evaluation Of Fda-Approved Drugs As Mirna-31 Inhibitors Using Real Time Qrt-Pcr And A Luciferase Assay, Nicholas Sienkiewicz

Honors Theses

MicroRNAs (miRNAs) are a group of post-transcriptional, negative regulators of gene expression, consisting of ~19-24 nucleotides. Since their discovery in 1993, miRNAs have been found to be involved in a diverse amount of cellular and disease pathways, including certain types of cancer. Overexpression of certain oncogenic miRNAs, including miRNA-31, have been shown to play a role in cancer cell development. Recent findings have suggested that miRNAs play a significant role in every stage of colorectal cancer (CRC) initiation, progression, and development, as well as induce resistance to chemotherapy drugs like 5-FU. In particular, research has shown that increased levels of …

Phosphorus Nmr And Its Application To Metabolomics, Paula Evans, Fatema Bhinderwala, Robert Powers, Martha Morton, Thomas Smith

UCARE: Research Products

Stable isotopes are routinely employed by NMR metabolomics to highlight specific metabolic processes and to monitor pathway flux. 13C-carbon and 15N-nitrogen labeled nutrients are convenient sources of isotope tracers and are commonly added as supplements to a variety of biological systems ranging from cell cultures to animal models. Unlike 13C and 15N, 31P-phosphourous is a naturally abundant and NMR active isotope that doesn’t require an external supplemental source. To date, 31P NMR has seen limited usage in metabolomics because of a lack of reference spectra, difficulties in sample preparation, and an absence of two-dimensional (2D) NMR experiments. But, 31P NMR …

An Experiential Report On The Thayer Method Of Teaching Across College-Level Chemistry, Biology, Math, And Physics Courses, Kevin P. O'Halloran, Sairam Tangirala, Fengjie Sun, Leonard E. Anagho, Gerald Agbegha, Clay Runck, David Roth, Amy H. Erickson

Georgia Journal of Science

The Thayer method of instruction is a little-known active learning technique that dates back to 1817 at the U.S. Military Academy. This study describes the implementation and statistical evaluation of an adaptation of the Thayer method in a variety of college science and math courses. All courses had five characteristics in common: (i) students were given a daily reading schedule and instructed to prepare before class, (ii) each class started with a question and answer session, (iii) class time minimized the use of lecture, (iv) class time maximized the use of active learning, and (v) students were frequently quizzed. A …

Quantification Of Vitamin B12 In Two Cricket Species, Haley Smeltz

Student Scholar Showcase

Entomophagy, or the eating of insects, has been practiced in the eastern world for centuries, however it is currently overlooked in the western nations. Studies have shown that insects, such as crickets, contain high levels of protein and minerals, however vitamin content is rarely studied. This study aims to quantify the vitamin B₁₂ content in two cricket species, the common house cricket (Acheta domesticus) and the banded cricket (Gryllodes sigillatus). The vitamin B₁₂ content of both cricket species will be quantified using reverse-phase high performance liquid chromatography (RP-HPLC). Prior to RP-HPLC analysis, all the …

Computation Of Atmospheric Concentrations Of Molecular Clusters From Ab Initio Thermochemistry, Tuguldur T. Odbadrakh, Ariel G. Gale, Benjamin T. Ball, Berhane Temelso, George C. Shields

Chemistry Publications

The computational study of the formation and growth of atmospheric aerosols requires an accurate Gibbs free energy surface, which can be obtained from gas phase electronic structure and vibrational frequency calculations. These quantities are valid for those atmospheric clusters whose geometries correspond to a minimum on their potential energy surfaces. The Gibbs free energy of the minimum energy structure can be used to predict atmospheric concentrations of the cluster under a variety of conditions such as temperature and pressure. We present a computationally inexpensive procedure built on a genetic algorithm-based configurational sampling followed by a series of increasingly accurate screening …

Hierarchical Plasmon Resonances In Fractal Structures, Isobel C. Bicket, Edson P. Bellido, Danielle M. Mcrae, Francois Lagugne-Labarthet, Gianluigi A. Botton

Chemistry Publications

An equilateral triangular prism is used as the fundamental building block to con- struct additive Sierpinski fractals, enabling new surface plasmon resonances (SPR) in the first three generations of Sierpinski triangles, as well as topological intermediaries between generations. The modes are characterized using electron energy loss spectroscopy accompanied by eigenmode calculations and optical finite-difference time domain simulations. The complex fractal geometries present a predictable hierarchy of new resonances, each arising from the previous generational building blocks used to construct the fractal. Intermediate structures break the polarization degeneracy of the equilateral fractals while maintaining a rich multiband spectral response. Engineering defects …

Identification Of Histone H4-Based Peptoids As Inhibitors Of Prmt1, Megan Demart, Molly Dubose, Sarah Mann, Corey Causey Phd, Bryan Knuckley Phd

Showcase of Osprey Advancements in Research and Scholarship (SOARS)

Protein Arginine Methyltransferases (PRMTs) are a family of 11 mammalian enzymes characterized by the post-translational methylation of arginine residues in the histone tail. The majority of the 11 members of the PRMT family are divided into two main types, Type I and Type II. PRMT1, the major Type I isozyme, catalyzes the formation of asymmetrically dimethylated arginine (ADMA). PRMT1 activates transcription of cancer genes. Peptoids, or poly-N-substituted glycine’s are a class of oligomers whose side chains are appended to the nitrogen atom of the peptide backbone rather than the alpha carbon. Kinetic parameters were conducted for both peptide and peptoid …

Investigating The Substrate Specificity Of Prmt1 Using A Plate Based Screening Method, Tina Sawatzky, Sarah Mann, Bryan Knuckley

Showcase of Osprey Advancements in Research and Scholarship (SOARS)

Enzymes are biological catalysts that speed up the rate of a reaction by lowering the activation energy and converting substrate (reactant) to product more expeditiously. Enzymes have a high degree of specificity and will only catalyze selective reactions by targeting particular substrates. In mammals, there exists a family of 11 enzymes, PRMT’s (Protein Arginine Methyl transferase), that target protein arginine for post translational methylation on the guanidino nitrogen of the residue. They occur naturally as Type I, II and III and can administer asymmetric di-methylation (ADMA), symmetric dimethylation (SDMA) and monomethylation, respectively. The focal point of this project is to …

The Generality Of The Guga Mrci Approach In Columbus For Treating Complex Quantum Chemistry, Hans Lischka, Ron Shepard, Thomas Müller, Peter G. Szalay, Russell M. Pitzer, Adelia J. A. Aquino, Carol A. Parish, Et Al.

Chemistry Faculty Publications

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calcu- lations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of dia- batization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully vari- ational …

Boron-Made N2: Realization Of A B≡B Triple Bond In The B2al3− Cluster, Nikita Fedik, Chaonan Mu, Ivan A. Popov, Wei Wang, Jie Wang, Haopeng Wang, Kit H. Bowen, Alexander I. Boldyrev, Xinxing Zhang

Chemistry and Biochemistry Faculty Publications

Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z+2. Specifically, we show that due to the electron donation from Al to B, the negatively charged B≡B kernel in the B2Al3− cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B2Al3− exhibits a …

Tin @ Tio2 Core–Shell Nanoparticles As Plasmon-Enhanced Photosensitizers: The Role Of Hot Electron Injection, Xiaohui Xu, Aveek Dutta, Jacob Khurgin, Alexander Wei, Vladimir M. Shalaev, Alexandra Boltasseva

Department of Chemistry Faculty Publications

Metal–semiconductor heterostructures have attracted a lot of attention due to their ability to enhance photovoltaic and photocatalytic processes via plasmonic effects. Thus far, most of the proposed heterostructures are designed with noble metals and the potential of alternative plasmonic materials, such as titanium nitride (TiN), is not yet well explored. In this work, TiN@TiO2 core–shell nanoparticles (NPs) are synthesized and proposed as plasmon-enhanced photosensitizers for efficient singlet oxygen generation, with the focus on the role of hot electron injection. Excitation of dilute TiN@TiO2 NP dispersions by a 700 nm femtosecond-pulsed laser effectively converts ground-state oxygen into singlet oxygen (1O2), driven …