Physical Sciences and Mathematics Commons^™

Making And Breaking Bonds: Studying Intrinsic Chemistry In The Gas-Phase, Luke Metzler

Electronic Theses and Dissertations

The nature of chemical interactions can be difficult to ascertain in the condensed phase; chemistry can be observed, but with the plethora of variables such as solvation, mixes of counter-ions, and complex equilibria, the true intrinsic chemical properties of a given chemical species may be obfuscated. By conducting research in the gas-phase, many of these variables can be reduced, if not eliminated entirely, which can allow for the careful observation of the true physical phenomena driving chemical reactivity.

The research presented herein focuses on the use of ion-trapping (specifically in a linear ion trap) as a method for unveiling the …

Knowledge Management Of Historical Data: Ontology Development For Chemical Reactions, Quynh D. Tran, Alexander Harding Bradley, Balashanmuga Priyan Rajamohan, Jonathan E. Gordon, Van D. Tran, Kiefer Lin, Erika I. Barcelos, Laura S. Bruckman, Roger H. French

Researchers, Instructors, & Staff Scholarship

Knowledge management of the literature and historical data is critical to accelerated drug and materials discovery. Currently, literature knowledge is scattered in journal articles in various formats: diagrams, texts, plots, etc. Historical data from past experiments are saved in a number of local computers under confusing folder structures with ambiguous file names. To manage and organize historical data and knowledge, our group (SDLE) at CWRU follows FAIR (Findable, Accessible, Interoperable, Reusable) principles, which outline the best practices for data stewardship and data provenance, and ontology, a formal representation of terms and concepts and their relationships, as a tool to improve …

Unraveling Wetland Ecology: The Effect Of Abiotic Heterogeneity And Habitat Size On Wetland Plant Diversity In The Piedmont, Gregory T. Gilmore

All Theses

Ecosystems around the world are seeing an unprecedented decline in biodiversity. However, to better prevent this decline we cannot only understand the drivers of biodiversity loss, but also the factors that support diversity. Traditional ecological hypotheses such as the Habitat Heterogeneity Hypothesis (HHH) and the Theory of Island Biogeography (TIB) have provided frameworks for understanding biodiversity drivers. However, recent research suggests a more nuanced relationship between heterogeneity, habitat size, and diversity than previously thought. This study looks to bridge existing research gaps by examining the ecologically and conservational important habitat of wetlands. Specifically, the study focuses on the plant diversity …

General Chemistry Ii: Chem 2134, Subha Pratihar

ATU Faculty OER Books and Materials

No abstract provided.

Advancing Coupled Cluster Methods: Tensor Factorization And Analytic Gradient Implementation, Tingting Zhao

Chemistry Theses and Dissertations

With the rapid advancement of computing capabilities, computational chemistry has become increasingly indispensable in both experiment design and the interpretation of experimental outcomes. Wave-function-based quantum mechanistic methods are highly sought after for their ability to provide high-accuracy data and their potential for systematic improvement. However, to extend their applicability to larger molecules, it is essential to employ rank-reducing approximations to these methods. This dissertation dedicates Chapters Three and Four to the development of rank-reduced methodologies. Additionally, beyond single-point energies, molecular geometries and properties of molecule-excited states hold paramount importance across diverse fields of chemistry. Hence, Chapter Five presents the work …

Exploring The Potential Of Α-Aryl Substitution Of Gddota To Address Challenges Associated With Mri Contrast Agents., Charlene I. Kupara

Student Research Symposium

Gadolinium chelates have found widespread application as contrast agents in Magnetic Resonance Imaging (MRI) a cornerstone in modern medical diagnostics. In recent years two significant challenges have emerged to the use of Gd³⁺ chelates in MRI:

• The safety of these Gd³⁺-based agents, specifically related to the possible in vivo release of Gd³⁺.
• The environmental impact of anthropogenic Gd³⁺ pollution of surface waters arising from using contrast agents.

The escalating reports of Gd³⁺ presence in environmental matrices, and its adverse effects on marine life and human health, necessitate urgent intervention to mitigate consequential environmental …

Thermal Destabilization Of Azurin By Fatty Acid Ionic Liquids, Brandon Burrell, Austin K. Clark, Achismita Dutta, Esha Prajapati, Sierra Cottle, Andrew Ogungimi, Justin Burrell, Timothy D. Vaden

STEM Student Research Symposium Posters

Azurin is a mixed-structure redox protein involved in bacterial denitrification. Previous studies have shown that azurin is destabilized by imidazolium chloride ionic liquids (ImCl ILs) that can form micelles in aqueous solution, likely by micellar encapsulation. In these ImCl ILs the micelles form from the imidazolium cations. A relatively new class of ionic liquids is fatty acid ionic liquids (FAILs), in which the anion is a fatty acid. In FAILs micelles can form from the fatty acid anions. This presentation presents the results of a thermal unfolding study of azurin in the presence of FAILs in solution. The FAILs tetramethylguanidinium …

Attendance At Virginia Academy Of Science Meetings: A Report Of The Panel Discussion Held By The Chemistry Section Of The Virginia Academy Of Science, Tom Devore

Virginia Journal of Science

Since the attendance in the Chemistry Section at the Virginia Academy of Science (VAS) spring meetings has not returned to the numbers attending prior to the cancellation of the 2020 meeting due to the Covid pandemic, a roundtable discussion was held as part of the 2023 VAS Annual Meeting at the College of William and Mary on May 25, 2023 to discuss possible ways to increase attendance at future meetings. This is a report of the topics discussed and the suggestions made.

Commemorating Women Nobel Prize Laureates In Chemistry, Jordan Smith

Arkansas Women in STEM Conference

In this review study we describe contributions of women chemists who earned a Nobel Prize in Chemistry, notably the most prestigious award in the field. Based on our analysis of data, the number of women Nobel laureates in Chemistry is increasing with time. However, women still are the minority group compared to men in a pool of Nobel Prize winners in Chemistry.

In the current study we also compared women’s representation in chemistry to women’s representation in two other science fields of a Nobel Prize award: (i) Physics and (ii) Physiology or Medicine. Based on our analysis, the numbers of …

Adsorption Of Crystal Violet Dye From Synthetic Wastewater By Ball-Milled Royal Palm Leaf Sheath, Neloy Sen, Nawrin Rahman Shefa, Kismot Reza, Sk Md Ali Zaker Shawon, Md. Wasikur Rahman

Physics and Astronomy Faculty Publications and Presentations

The current study shows that using a batch approach to remove crystal violet dye from synthetic wastewater is feasible when using royal palm leaf sheath powder as an adsorbent. In order to investigate the effects of many parameters, including starting concentration, pH effect, dye concentration, adsorbent dose, contact time, and temperature, experiments were carried out under various operating conditions. Maximum removal was obtained at pH 6 and at a concentration of 100 ppm, which are considered as ideal values. The influence of pH and dye concentration was shown to be substantial. Langmuir, Freundlich, and Temkin isotherm models were fitted to …

Frsc 480-002: Forensic Microscopy, Fisher David

Chemistry, Environmental and Forensic Science Syllabi

No abstract provided.

Solution Combustion Synthesis And Characterization Of Fumarolic Mineral Dolerophanite, Copper (Ii) Oxide Sulfate, Eric J. Cyganowski

Chemistry & Biochemistry Theses

Dolerophanite Cu₂OSO₄ is a rare mineral found almost exclusively in the fumaroles of volcano systems and is sensitive to temperature and humidity conditions. It has a monoclinic C2/m crystal structure characterized by two-dimensional layers composed of sulfate anions dispersed amongst copper (II) oxide backbones. There has been recent interest in dolerophanite due to the magnetic properties of its Kagome-like lattice as well as its potential use as a photocatalyst or Li-ion battery electrode. Literature on the material however has been limited by the available synthesis strategies. As such, this thesis work presents a novel strategy …

Synthesis Of Hydroxycinnamate Derivatives And Characterization Of Bioactivity As Radical Scavengers And Α-Glucosidase Inhibitors, Cate Simmermaker

University of the Pacific Theses and Dissertations

Hydroxycinnamic acids (HCAs), a class of polyphenols commonly found in regularly consumed fruits and vegetables, have been investigated for efficacy as radical scavengers and glycosidase inhibitors. These compounds could mitigate the negative health effects of free radicals in oxidative stress diseases including neurodegeneration, cancer and diabetes. The HCAs investigated were caffeic acid (1), p-coumaric acid (2), ferulic acid (3), and sinapic acid (4). The compounds were derivatized with synthetically prepared amino acid esters through a four-step synthesis including protective acetylation, chlorination of the carboxylic acid, amidation, and subsequent deprotection of all applied protecting groups. The inclusion of diverse derivative groups …

Photoluminescence Switching In Quantum Dots Connected With Fluorinated And Hydrogenated Photochromic Molecules, Ephraiem S. Sarabamoun, Jonathan M. Bietsch, Pramod Aryal, Amelia G. Reid, Maurice Curran, Grayson Johnson, Esther H. R. Tsai, Charles W. Machan, Guijun Wang, Joshua J. Choi

Chemistry & Biochemistry Faculty Publications

We investigate switching of photoluminescence (PL) from PbS quantum dots (QDs) crosslinked with two different types of photochromic diarylethene molecules, 4,4'-(1-cyclopentene-1,2-diyl)bis[5-methyl-2-thiophenecarboxylic acid] (1H) and 4,4'-(1-perfluorocyclopentene-1,2-diyl)bis[5-methyl-2-thiophenecarboxylic acid] (2F). Our results show that the QDs crosslinked with the hydrogenated molecule (1H) exhibit a greater amount of switching in photoluminescence intensity compared to QDs crosslinked with the fluorinated molecule (2F). With a combination of differential pulse voltammetry and density functional theory, we attribute the different amount of PL switching to the different energy levels between 1H and 2F molecules which result in different potential barrier …

Structural And Functional Studies Of The Human Members Of The Macrophage Migration Inhibitory Factor Family, Andrew Parkins

University of the Pacific Theses and Dissertations

Macrophage migration inhibitory factor (MIF) and D-dopachrome tautomerase (D-DT) are the two human members of the MIF superfamily, which are implicated in an array of autoimmune disorders, inflammatory diseases, and cancer via their pleiotropic functionality. Despite only sharing 34% sequence identity, MIF and D-DT have high structural homology and overlapping functional traits, including activation of the type II cell surface receptor CD74 and keto-enol tautomerase activity. The MIF and/or D-DT-induced activation of CD74 leads to signaling cascades pivotal for cell growth, proliferation, and inhibition of apoptosis. Such characteristics make MIF and D-DT attractive molecular targets for drug discovery.

Currently, all …

Elucidating The Pd Active Sites Of Bimetallic Gold-Palladium Catalysts Using Chemisorption And Titration Techniques, Andrew T. Boucher

Electronic Theses and Dissertations

A bimetallic nanoparticle catalyst combines two different metals on an oxide support, which can increase the selectivity towards useful products that may be too tightly bound to a monometallic catalyst. To explore the surface properties of such a system, we made a group of four PdAu bimetallic catalysts with varying gold mass loadings to compare with a parent Pd catalyst. The parent catalyst was synthesized using ion exchange, and gold was added to this parent Pd catalyst using incipient wetness impregnation (IWI) to create four bimetallic catalysts. All catalysts were characterized using H₂ and CO chemisorption in tandem with …

Differentiation Of Human, Dog, And Cat Hair Fibers Using Dart Tofms And Machine Learning, Laura Ahumada, Erin R. Mcclure-Price, Chad Kwong, Edgard O. Espinoza, John Santerre

SMU Data Science Review

Hair is found in over 90% of crime scenes and has long been analyzed as trace evidence. However, recent reviews of traditional hair fiber analysis techniques, primarily morphological examination, have cast doubt on its reliability. To address these concerns, this study employed machine learning algorithms, specifically Linear Discriminant Analysis (LDA) and Random Forest, on Direct Analysis in Real Time time-of-flight mass spectra collected from human, cat, and dog hair samples. The objective was to develop a chemistry- and statistics-based classification method for unbiased taxonomic identification of hair. The results of the study showed that LDA and Random Forest were highly …

Studies Toward A Total Synthesis Of The Pyrrole-Imidazole Alkaloid Palau'amine And Computationally Assisted Stereochemical Elucidation, Brandon Fulton

Chemistry & Biochemistry Dissertations

This thesis documents progress toward a total synthesis of the marine natural product palau'amine, a stereochemically dense hexacyclic pyrrole-imidazole alkaloid with pharmaceutically relevant anticancer, antifungal, and antibacterial activity. Also described herein are several miscellaneous synthesis projects and the application of computational NMR as an aid for solving structure elucidation problems. Chapter 1 is a continuation of our lab’s prior work utilizing vinylimidazoles in cycloaddition reactions to gain rapid access to scaffolds resembling dimeric pyrrole-imidazole alkaloids such as ageliferin or palau’amine. Mechanistic aspects of these cycloadditions for both inter- and intramolecular cases were probed via time-course NMR experiments and computational studies, …

Synthesis And Characterization Of Pyrazine-Based Prodrugs: A Novel Approach To Combat Multi-Drug Resistant Tuberculosis, Charles Chambers

Chemistry & Biochemistry Theses

Synthesis and Characterization of Pyrazine-Based Prodrugs: A Novel Approach to Combat Multi-Drug Resistant Tuberculosis Charles Cole Chambers The University of Texas – Arlington, 2023 Supervising Professor: Dr. Joseph Buonomo. The work described in this thesis investigates the development and characterization of a novel prodrug designed to combat multi-drug resistant tuberculosis (MDR-TB), a significant and growing global health challenge. Central to this study is the synthesis of a pyrazine-based prodrug, which innovatively utilizes bicyclic orthoester (BOE) moieties to improve the therapeutic efficacy and safety profile of this tuberculosis treatment. At the core of this research project is the strategic design of …

Cost Analysis Of Adsorption Based Air Capture Of Co2, Mona Muzammil, Muzammil Arshad, Muazzam Arshad

Chemistry Faculty Publications and Presentations

Carbon dioxide (CO2) capture and conversion to value added products, such as chemicals, polymers, and carbon-based fuels represents a promising approach to transform a potential threat to the environment into a value-added product for long term sustainability. Emerging Carbon Capture Technologies: Towards a Sustainable Future provides a multidisciplinary view of the research that is being carried out in this field, covering materials and processes for CO2 capture and utilization and including a broad discussion of the impact of novel technologies in carbon capture on the energy landscape, society and climate. Of interest to students, researchers and professionals in industries related …

Introductory Chemistry, Mona Muzammil

Chemistry Faculty Publications and Presentations

Introductory Chemistry, this edition is designed for a one-semester, introductory or preparatory chemistry course. Students taking this course need to develop problem-solving skills-but they also must see why these skills are important to them and to their world. Introductory Chemistry extends chemistry from the laboratory to the student's world. It motivates students to learn chemistry by demonstrating how it plays out in their daily lives.

This book draws students into the course through engagement and building their foundational knowledge – while introducing new content and resources to help students build critical thinking and problem-solving skills. allowing students flexibility and ensuring …

Contributions Of Tunneling In 8Π-6Π Electrocyclic Cascade Reactions Of Bicyclo[4.2.0]Octa-2,4-Diene Moieties, Ishika Jain, Claire Castro, William L. Karney

Featured Student Work

Six-electron electrocyclic reactions usually require relatively high temperatures; however recent research has shown that such reactions can occur at significantly lower temperatures in biosynthetic and biomimetic pathways. Pathways resulting in bicyclo[4.2.0]octa-2,4-diene moieties arise from thermally allowed 8π-6π electrocyclization cascade reactions of 1,3,5,7-octatetraenes, as in the biosynthesis of endiandric acids, elysiapyrones, and numerous other natural products. We report multidimensional tunneling calculations to explore the possible contribution of heavy-atom tunneling (e.g. by carbon) to biosynthetic pathways and biomimetic syntheses, and thus to provide a more complete picture of biochemical kinetics. M06-2X/cc-pVDZ calculations on the 8π-6π cascade cyclizations of methylated octatetraene model systems …

Phosphorus And Its Role In Chemical Evolution, Asbel Gonzalez

PANDION: The Osprey Journal of Research and Ideas

Phosphorus is a minor element with a cosmic abundance of about 105.5 atoms per 1012 H atoms (Boudreaux, n.d.). Phosphorus was depleted as a volatile throughout the developing solar system, and as a result, volatile forms of phosphorus would have been minimal, even in the colder regions of the solar nebula. Despite its low abundance, phosphorus minerals play key roles in planetary petrology, including through the formation of phosphate minerals that trapped volatiles and rare Earth elements, and in the formation of metal phosphides that may have served as nucleation sites for kamacite and taenite crystal growth in minor planet …

Exploring Students’ Epistemological Understanding Of Atomic Structure Models, Claire V. Ward, Morgan Balabanoff

The Cardinal Edge

Developing a robust understanding of atomic structure and the nature of matter is foundational across chemistry and STEM courses. The development of this concept is challenging because it relies on models to illustrate something not directly observable. Scientific models are important tools used to explain phenomena, particularly phenomena that are not directly observable. In general chemistry, students are typically asked to consider four different models: (1) the particle model, (2) the nuclear model, (3) the Bohr model, and (4) the Quantum model. Each depiction has its own advantages and limitations, where instructors introduce each model to explain specific parts of …

Exploring Retrieval Difficulties And Self-Confidence In An Assessment Of General Chemistry Students, Karen Julian, Morgan Balabanoff

The Cardinal Edge

Developing self-assessment skills is an important aspect of learning. Framed by assessment developed for the year-long sequence of general chemistry, students were asked to rate their ability to answer conceptual questions. Using cognitive interviews, this study revealed that people rely on a range of characteristics other than content knowledge to assess their confidence, including doubt, retrieval difficulty, and test-taking methods. These findings imply that more explicit instruction may be required to encourage correct self-assessment. Students can develop their metacognitive skills and calibrate their perceived ability by completing examinations meant to emphasize content knowledge gaps.

Bioinformatic Analysis Of The Interaction Of Evc And Evc2 Proteins, Md Atikul Islam Mamun

Electronic Theses and Dissertations

Protein to protein interactions are significant to various biological processes, functioning, and the regulation of cells and organisms. Proteins perform essential cellular tasks and often work together in complexes, enabling specific functions like enzymatic activity, signal transduction, DNA replication, and cell division. These interactions are important in signaling pathways, allowing proteins to interact sequentially, leading to specific cellular responses. Some proteins rely on chaperones to fold correctly, and protein to protein interactions enhance stability, preventing degradation.

Researchers at Stanford University School of Medicine discovered that EvC syndrome is related to a malfunction in the Hedgehog (Hh) signaling pathway. They found …

Addressing Learning Gaps In Acid-Base Chemistry Using Novel Three-Dimensional Models With Learning Module, Gabrielle Marie Grimes

Theses and Dissertations

Teaching scientific concepts is very complex and includes the discussion and use of different models that support students’ understanding of particle-level interactions and behavior of chemical phenomena. The presented research describes the development of three-dimensional acid-base models and an accompanying learning module to support students’ understanding of the autoionization of water, acidic strength, pH, and Ka in aqueous acid-base chemistry. The model set includes acid and base models embedded with magnets and removable hydrogen atoms or hydroxide groups to model particle-level interactions. The magnetic models allow students to investigate particle-level processes with student-built models of aqueous acid and base systems. …

Studying The Stability Of Collagen/Heparin Coatings To Be Used In Cell Therapy Applications, Gavin Mussino

Biological Sciences Undergraduate Honors Theses

This honors thesis aims to investigate the reusability and performance of cell coatings for cell therapy applications. Cell therapy, which involves the use of human cells to repair or replace damaged tissues, holds immense potential for medical advancements. However, ensuring the survival and functionality of transplanted cells remains a significant challenge. We focused on studying the effectiveness of coatings applied to cells for improved cell growth and viability. The research project involved the preparation of the coatings using a layer-by-layer method and the subsequent seeding of cells. The coated cells were then subjected to a series of experiments to assess …

Leveraging Non-Covalent Interactions Between Small Organic Molecules And Inorganic Scaffolds In The Design Of Advanced Materials, Jonathan Lefton

Chemistry Theses and Dissertations

Powder diffraction is a powerful tool for studying crystal structures, especially as it relates to interactions of small organic molecules with inorganic compounds. The first part of this dissertation involves small organic ligands interacting with metal-organic framework, MOF-74. The first and simplest iteration involves the crystal structure solution of a neat, liquid loading of n-propylmercaptan to the open metal sites within the MOF-74 pores. Later studies investigate the leveraging of a similarly sized bitopic ligand in the solution loading of 1,2-ethanedithiol, which results in the amorphization of MOF-74. Having no crystallinity, amorphous or severely defected materials can be a …

The Investigation Of Singlet Fission From The Perspective Of Hierarchy Of Pure States (Hops), Tao (James) Chen

Chemistry Theses and Dissertations

This thesis provides a preliminary investigation of singlet fission from the perspective of Hierarchy of pure states (HOPS), which provides a numerical exact solution for the investigation of a series of open quantum systems. Since the inception of the concept of singlet fission about half a century ago, this photo-physical process has attracted the attention of a multitude of researchers and has been extensively studied theoretically and experimentally. However, these previous methods for the investigation of singlet fission focus more or less on tackling the underlying mechanisms of singlet fission from the perspective of perturbation. So far, the HOPS method …