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Molecular Devices For Measuring Weak Solvophobic Interactions And The Development Of Pedagogical Tools For Organic Chemistry Students, Alexander N. Manzewitsch

Theses and Dissertations

The main topics of this dissertation are: 1) the development and discussion of a new molecular balance for measuring alkyl-alkyl interactions in a wide array of organic solvents, 2) the development of linear solvation energy relationships between solvent interaction parameters and solvent accessible surface area (SASA) in CH-arene interactions, and 3) the development of online resources for helping undergraduate students perform organic chemistry mechanisms problems well.

The solvophobic effect, that is the forced association between two solutes due to intermolecular attraction of the solvent molecules, is ubiquitous in organic chemistry and responsible for many significant phenomena thereof. However, there is …

Synthesis And Analysis Of Novel Troponoid-Based Chemical Probes, Alex Berkowitz

Dissertations, Theses, and Capstone Projects

Troponoids are a class of non-benzenoid aromatic species featuring a cycloheptatrienone ring and varying degrees of oxygenation. These scaffolds have proven ubiquitous amongst natural products, and have displayed promise as therapeutic agents against a variety of diseases. Herein, we will describe our efforts towards furthering troponoids as potential pharmaceuticals. In Chapter 1, we outline a kojic acid-derived oxidopyrylium cycloaddition/ring-opening method developed in our lab to generate ahydroxytropolones (aHTs). This route was successfully adapted to synthesize a small library of lipophilic aHTs that were proven to be effective against herpes simplex virus-1 (HSV-1) replication, while providing further insight into the mechanism …

Lanthanide-Based Responsive Contrast Agents For Magnetic Resonance Imaging, Md Mamunur Rashid

Wayne State University Dissertations

This thesis is a collection of seven chapters that discuss the contributions to the field oflanthanide-based contrast agents for magnetic resonance imaging (MRI), particularly in the context of imaging hypoxia and extracellular pH. These physiological changes play a significant role in life-threatening conditions such as cancer, making it essential to develop effective imaging tools to aid in diagnosis and treatment. The thesis provides insights for the rational development of lanthanide-based contrast agents for MRI. A comprehensive review of divalent europium as a tool for imaging hypoxia using magnetic resonance imaging and how coordination chemistry can be used to tune the …

The Future Of Alternative Energy? Simulating Methyl Stearate Pyrolysis Via Molecular Dynamic Processes, Sarah J. Adeoye

Graduate Theses/Dissertations

The process of extracting and refining crude oil is both expensive and environmentally hazardous. The synthesis of biodiesel sourced from vegetable oils is a renewable process and less hazardous to the environment. Therefore, we seek to understand the pyrolysis procedure at an atomic level in hopes of optimizing future fuel viability. Herein, I analyze methyl stearate (a component of biodiesel) using an in-house database of ab initio trajectories, each simulating 1.0 ps (with 1.0 fs resolution). These jobs were observed for significant bond-breaking/forming events, the type of fragments produced, and the exact position and time for each event. Statistical analysis …

Cryptand-Based Low-Valent F-Block Complexes Toward Stabilization And Separation Of Actinides And Lanthanides, Deshika Nuwangi Kulasekara

Wayne State University Dissertations

ABSTRACTCRYPTAND-BASED LOW-VALENT F-BLOCK COMPLEXES TOWARD STABILIZATION AND SEPARATION OF ACTINIDES AND LANTHANIDES DESHIKA NUWANGI KULASEKARA August 2023 Advisor: Dr. Matthew J. Allen Major: Chemistry (Inorganic) Degree: Doctor of Philosophy This thesis consists of six chapters that include studies of the understanding of ligand environment on the stabilization and separation of low-valent lanthanides and actinides. The studies explain the trends in structural, spectroscopic, and electrochemical properties of lanthanide and actinides with respect to changes in donor atoms, denticity, basicity, and counter ions. This dissertation also discusses a ligand-modified solid–liquid extraction method to separate lanthanide from each other. A brief overview of …

Deposited Cigarette Smoke As A Driver Of Oxidation And Partitioning Processes On Indoor Surfaces, April Hurlock

Honors Theses

Despite the large amount of time that individuals spend indoors during their lives, very little attention was paid to the chemistry that occurs on indoor surfaces until recently. Although not visible to the naked eye, physical and chemical processes, such as partitioning and oxidation, are occurring on virtually every indoor surface in a typical household. Indoor pollutants, ranging from skin oils to environmental cigarette smoke, drive a lot of these processes. The transformation of indoor surfaces by indoor pollutants can increase chemical exposure risks as new irritants or carcinogens can be introduced to the surfaces. In this thesis, I describe …

Development And Assessment Of Gamified Process-Oriented Guided Inquiry Learning Activities In Undergraduate Large Lecture Chemistry Courses, Nathan Turner

Electronic Theses and Dissertations

Students who take general chemistry and do not perform well are more likely to pursue an alternative degree or remove themselves from STEM curriculum entirely. Poor academic performance and high student attrition rates in general chemistry courses have resulted in the perception of chemistry courses being gatekeepers for students in pursuit of STEM degrees. Process-Oriented Guided Inquiry Learning (POGIL) has shown promising results in both lecture and laboratory teaching on student performance in chemistry while gamification has been used to enhance student learning experiences to help students grasp chemistry concepts. The current project blends two student-centered approaches, gamification and POGIL, …

Structure-Emission Relationship Of Some Coumarin Laser Dyes And Related Molecules: Prediction Of Radiative Energy Dissipation And The Intersystem Crossing Rate Constants, Msa Abdelmottaleb

Turkish Journal of Chemistry

Dye lasers are commonly used in optical investigation because their solutions in organic solvents deliver tunable, coherent emissions. They exhibit intense fluorescence owing to some specific spectroscopic characteristics. One drawback of the laser dyes is that it shows excessive triplet-state losses (TSLs.) The lack of theoretical predictions of fluorescence rates, intersystem crossing (ISC), and phosphorescence in laser dyes prompted us to report on the predicted rates of radiative and nonradiative transitions of some laser dyes. Structural engineering by some substituents influencing the simulated rates of coumarin laser dye derivatives for an efficient operation was investigated. The NH$_{2}$ functional group renders …

Investigating Small-Group Cognitive Engagement In General Chemistry Learning Activities Using Qualitative Content Analysis And The Icap Framework, Safaa Y. El-Mansy, Jack Barbera, Alissa J. Hartig

Chemistry Faculty Publications and Presentations

The level of students’ engagement during active learning activities conducted in small groups is important to understanding the effectiveness of these activities. The Interactive–Constructive–Active–Passive (ICAP) framework is a way to determine the cognitive engagement of these groups by analyzing the conversations that occur while student groups work on an activity. This study used qualitative content analysis and ICAP to investigate cognitive engagement during group activities in a General Chemistry course at the question level, a finer grain size than previously studied. The analysis determined the expected engagement based on question design and the observed engagement based on group conversations. Comparisons …

Recent Advances In Computational Study And Design Of Mof Catalysts For Co2 Conversion, Haoyuan Chen

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Catalytic conversion of the greenhouse gas CO2 into value-added chemicals and fuels is highly beneficial to the environment, the economy, and the global energy supply. Metal–organic frameworks (MOFs) are promising catalysts for this purpose due to their uniquely high structural and chemical tunability. In the catalyst discovery process, computational chemistry has emerged as an essential tool as it can not only aid in the interpretation of experimental observations but also provide atomistic-level insights into the catalytic mechanism. This Mini Review summarizes recent computational studies on MOF-catalyzed CO2 conversion through different types of reactions, discusses about the usage of various computational …

Girls In Stem! Elementary Afterschool Six-Week Curriculum, Jess Li, Samavi Rafique

Honors Program: Expanded Learning Clubs

No abstract provided.

Attitudes Toward The Chemistry Laboratory Learning Environment Using Different Pedagogies And Assessment Protocols, Lydia Richardson, Dawn Del Carlo Ph.D.

Summer Undergraduate Research Program (SURP) Symposium

The Science Writing Heuristic (SWH) and Argument Driven Inquiry (ADI) are evidence-based laboratory approaches that emphasize the process of scientific argumentation (Burke et al., 2006; Rudd et al., 2001; Walker et al., 2011). The University of Northern Iowa utilized the SWH approach for over 10 years until research indicated that the cognitive load associated with the pre-lab, specifically, hindered students’ ability to participate in authentic scientific inquiry for the rest of the laboratory experiment (Bonde & Del Carlo, 2018). In response to this, a hybrid model of instruction integrating elements of both the SWH and ADI laboratory approaches was created …

Investigating Student Engagement In General Chemistry Active Learning Activities Using The Activity Engagement Survey (Aces), Nicole Naibert, Jack Barbera

Chemistry Faculty Publications and Presentations

Investigating student engagement in active learning activities could provide valuable insight into variations of student learning outcomes when active learning is included in a course. This study sought to explore students’ engagement in relation to active learning activities incorporated in a general chemistry lecture course using the Activity Engagement Survey (AcES). The AcES can be used to simultaneously assess students’ overall engagement, as well as dimensions above and beyond overall engagement including their combined behavioral/cognitive engagement, emotional engagement, and social engagement. As students’ engagement may be influenced by aspects related to the learning environment and context, differences in engagement were …

Development Of The Chemistry Mindset Instrument (Chemi) For Use With Introductory Undergraduate Chemistry Students, Deborah L. Santos, Jack Barbera, Suazette R. Mooring

Chemistry Faculty Publications and Presentations

Chemistry education research has increasingly considered the role of affect when investigating chemistry learning environments over the past decade. Despite its popularity in educational spheres, mindset has been understudied from a chemistry-specific perspective. Mindset encompasses one's beliefs about the ability to change intelligence with effort and has been shown to be a domain-specific construct. For this reason, students’ mindset would be most relevant in chemistry if it were measured as a chemistry-specific construct. To date, no instrument has been developed for use in chemistry learning contexts. Here we present evidence supporting the development process and final product of a mindset …

Theoretical Studies Of Benzoquinone Reactivity In Acidic And Basic Environments, Natali Majoras

Honors Theses

Quinones are a class of organic compounds containing a six-membered unsaturated ring with two carbonyl groups. They are biologically relevant mostly due to their ability to participate in redox reactions. Prior experiments in our lab showed that quinones can induce protein modifications that are pH dependent. In an acidic environment the modifications were less significant than in a basic environment. Previous computational studies have also been carried out to model, in neutral solutions, the reaction between various quinones and various amines. Various amine groups are used as a model for the amino group of lysine to represent protein modification. The …

Structural Analysis Of [Ni(Dippe)] Fragment Using Computational Methods, Jennifer L. Sanchez

Theses and Dissertations

The structural analysis of the Nickel (Bisdiisopropylphospino)ethane, also known as [Ni(dippe)H]2, has been heavily studied in our group in collaboration with William D. Jones's group. A computational analysis of the [Ni(dippe)] fragment was performed to determine the structural relationship between the nickel center and its phosphine ligand, due to phosphines having both electronic and steric properties. The reactivity of the Nickel will be most dependent on the dippe ligand. A conformational search generated 244 conformers after a thorough minimization using Molecular Mechanic (MM) calculations where a thorough minimization was performed and then re-minimized using a SEED command until unique conformers …

Gas Phase Structure Characterization Of Host-Guest Systems Using Ion Mobility Spectrometry, Jamir Shrestha

Theses and Dissertations

This dissertation focuses on the investigation of gas-phase characteristics of cucurbituril host-guest systems using ion mobility spectrometry (IMS) and related techniques. Collision cross-sections (CCS) of alkylammonium complexes of cucurbit[n]uril (CB[n]) are measured to understand the allosteric interactions that induce conformational changes in the complex in the presence of metal cations on one of the portals of the cucurbit[6]uril (CB[6]) host. Cationic species on one CB[6] rim sterically force longer linear alkylammonium guests out of the cucurbituril cavity during complex formation. Similarly, rigid cucurbituril-metal complexes were studied using IMS to demonstrate the effect of long-range ion-neutral interactions on the gas phase …

Students’ Engagement In Education As Sustainability: Implementing An Ethical Dilemma-Steam Teaching Model In Chemistry Learning, Yuli Rahmawati, Elisabeth Taylor, Peter Charles Taylor, Achmad Ridwan, Alin Mardiah

Research outputs 2022 to 2026

This paper reports the results of a study on the implementation of the Ethical Dilemma STEAM Teaching Model in secondary schools in Jakarta, Indonesia. This interdisciplinary curriculum approach employed ‘ethical dilemma story pedagogy’ in a STEAM education project designed to engage students in values-based chemistry learning. Drawing on the arts, specially written ethical dilemma stories posing real-world environmental problems engaged students in exploring their value systems. Students reflected on the pros and cons of ethical dilemmas related to the everyday use of artificial fertilizers, disposal of used cooking oil and detergent waste, and environmental pollution caused by plastic waste. The …

Exploring Student Perceptions Of Behavioral, Cognitive, And Emotional Engagement At The Activity Level In General Chemistry, Nicole Naibert, Elizabeth Vaughan, Kylee M. Brevick, Jack Barbera

Chemistry Faculty Publications and Presentations

Although active learning strategies are being incorporated into many higher-education STEM courses, not all students benefit from these activities to the same extent. As these types of activities are designed to engage students in their learning, differences in student engagement may explain some of the differences in learning outcomes. However, before student engagement in active learning activities can be meaningfully measured using a self-report survey, it is important to evaluate if students perceive engagement similarly to the literature definitions on which these measures are based. Therefore, this study sought to explore students’ perceptions of the behavioral, cognitive, and emotional dimensions …

Development And Evaluation Of A Survey To Measure Student Engagement At The Activity Level In General Chemistry, Nicole Naibert, Jack Barbera

Chemistry Faculty Publications and Presentations

Student engagement is an important consideration when incorporating active learning activities into a classroom. To facilitate the large-scale assessment of students’ engagement in activities, a survey measure must first be developed and evaluated. Therefore, the goal of this study was to create a self-report measure of student engagement for use with active learning activities in general chemistry classes. The Activity Engagement Survey (AcES) was modified from an existing survey of engagement of middle and high school science students that contained behavioral, cognitive, emotional, and social engagement items. Multiple rounds of response process interviews and factor analyses were used to modify …

Arsenic Mineral In Volcanic Tuff, A Source Of Arsenic Anomaly In Groundwater: City Of Chihuahua, Mexico, Minghua Ren, José A. Rodríguez-Pineda, Philip Goodell

Geoscience Faculty Research

Arsenic is a naturally occurring trace element that causes many health effects when present in drinking water. Elevated arsenic concentrations in water are often attributed to nearby felsic volcanic sequences; however, the specific rock units to which the groundwater anomalies can be accredited are rarely identified. The groundwater from wells around the city of Chihuahua, Mexico, contains high arsenic content. Arsenic in groundwater increases toward the base rock containing Tertiary volcanic rocks. Through detailed scanning electron microscope (SEM) and electron microprobe (EMP) work, arsenic minerals are identified in the cavities of the Tertiary volcanic tuff from the northeast part of …

Indoor Air Quality Through The Lens Of Outdoor Atmospheric Chemistry, Jonathan P.D. Abbatt, Douglas B. Collins

Faculty Contributions to Books

Outdoor atmospheric chemistry and air quality have been the topic of research that intensified in earnest around the mid-20^th century, while indoor air quality research has only been a key focus of chemical researchers over the last 30 years. Examining practices and approaches employed in the outdoor atmospheric chemistry research enterprise provides an additional viewpoint from which we can chart new paths to increase scientific understanding of indoor chemistry. This chapter explores our understanding of primary chemical sources, homogeneous and multiphase reactivity, gas-surface partitioning, and the coupling between the chemistry and dynamics of indoor air through the lens of …

Students’ Perceptions Of Specific Laboratory Curricula On The Learning Experience In Chemistry Courses, Arwa Ali Alshehri

Electronic Theses and Dissertations

Laboratory courses play a key role in developing critical thinking and problem-solving skills and providing experience in certain aspects of a laboratory setting including reactions, materials, and equipment. Prior studies suggest that a laboratory course assists students toward cognitive gain on lecture content. In contrast, other studies conclude that laboratory is uncorrelated with cognitive gain on lecture content. Thus, a discord exists between researchers regarding the role that laboratory experiences play in furthering the understanding of chemistry concepts taught in lectures. The purpose of this research is to examine the impact of two different laboratory curricula on students’ performance in …

Diversity And Inclusion In Science Teaching Learning (Distl): Focusing On The Perspectives Of Undergraduate Students And Graduate Teaching Assistants In The Chemistry Classroom, Albert Aidoo

Electronic Theses and Dissertations

Students in Science, Technology, Engineering and Mathematics (STEM) come with a wide range of experiences and educational backgrounds. There is high attrition rate and low academic achievement among students in STEM areas, specifically in college chemistry courses that are prerequisites for many STEM majors. Hence it is important to look at diversity and inclusion specifically in first- and second-year college chemistry courses to address the challenge of student attrition in STEM. Diversity can be understood as the differences each student brings along the dimensions of prior knowledge, skills, race, ethnicity, sexual orientation, gender, socio-economic status, age, ability, religious or political …

Development Of A Novel Vertebrate Pesticide For The Invasive Small Indian Mongoose, Carmen Antaky, Steven C. Hess, Israel Leinbach, Robert T. T. Sugihara, Emily W. Ruell, Shane Siers

United States Department of Agriculture Wildlife Services: Staff Publications

Small Indian mongooses are detrimental introduced predators in the United States, where they depredate native species, serve as vector of disease, and threaten public safety. Due to the risk of accidental introduction to mongoose-free islands, high cost and limitations to trapping, and no national (Section 3) Environmental Protection Agency (EPA)-registered toxicants for mongoose control, there is a need for an efficacious toxic bait for mongooses for use in conservation areas and at points of entry in the United States. Over the last five years, the National Wildlife Research Center (NWRC) worked to develop a toxic bait for mongooses for registration …

Heterogeneous Oxidation Of Multi-Component Aqueous Organic Aerosols: The Effect Of Transport Phenomena And Reaction Compartment On Reaction Kinetics., Tadini Wenyika Masaya

Graduate Theses, Dissertations, and Problem Reports (ETD)

The surface-bulk partitioning of small organic molecules in aqueous droplets was investigated using molecular dynamics. The air-particle interface was modeled using a 80-Å cubic water box containing series of organic molecules and surrounded by gaseous OH radicals. The properties of the organic solutes within the interface and the water-bulk were examined at a molecular-level using density profiles and radial pair distribution functions. Molecules containing only polar functional groups such as urea and glucose are found predominantly in the water bulk, forming an exclusion layer near the water surface. Substitution of a single polar group by an alkyl group in sugars …

Characterization Of The Ch Addition Product From Meta- And Ortho-Xylene + Ch Reaction And Direct Experimental Observation Of The Tetrabromine Cluster Br4 Using Synchrotron Photoionization Mass Spectrometry, Rory R. Mcclish

Master's Theses

This thesis is centered on the use of a unique gas-phase spectroscopy technique to characterize products and elucidate reaction mechanisms. Experiments were carried out at the Chemical Dynamics Beamline 9.0.2 of the Advanced Light Source located at the Lawrence Berkeley National Laboratory in Berkeley, CA. Computational work was performed on the scientific supercomputer at USF to supplement experimental findings. Chapter 1 contextualizes the work spurred in response to the deleterious interactions of anthropogenic emissions on Earth’s climate. Chapter 2 describes the theoretical manipulations foundational to the experimental design and interpretation. Chapter 3 delves into the physical details of the experimental …

Modifying The Aspect Survey To Support The Validity Of Student Perception Data From Different Active Learning Environments, Nicole Naibert, Erin E. Shortlidge, Jack Barbera

Chemistry Faculty Publications and Presentations

Measuring students’ perceptions of active learning activities may provide valuable insight into their engagement and subsequent performance outcomes. A recently published measure, the Assessing Student Engagement in Class Tool (ASPECT), was developed to assess student perceptions of various active learning environments. As such, we sought to use this measure in our courses to assess the students’ perceptions of different active learning environments. Initial results analyzed with confirmatory factor analysis (CFA) indicated that the ASPECT did not function as expected in our active learning environments. Therefore, before administration within an introductory biology course that incorporated two types of active learning strategies, …

Modeling Vitexin And Isovitexin Flavones As Corrosion Inhibitors For Aluminium Metal, Abdullahi Muhammad Ayuba, Umaru Umar

Karbala International Journal of Modern Science

Theoretically, the aluminium corrosion inhibitive performance of vitexin (VTX) and isovitexin (SVT) were evaluated with a view of establishing the mechanism of the inhibition process. Calculations which include the consideration of several global descriptors were studied to describe and correlate the reactivity of the molecules with the computed descriptors. First and second-order condensed Fukui functions were employed to analyze local reactivity parameters, while simulations involving the adsorbed molecules on Al (1 1 0) surface were conducted through quench dynamic simulations and the mechanism of physical adsorption was established with SVT relatively been a better inhibitor on Al surface than VTX.

Unintended Consequences Of Air Cleaning Chemistry, Douglas B. Collins, Delphine K. Farmer

Faculty Journal Articles

Amplified interest in maintaining clean indoor air associated with the airborne transmission risks of SARS-CoV-2 have led to an expansion in the market for commercially available air cleaning systems. While the optimal way to mitigate indoor air pollutants or contaminants is to control (remove) the source, air cleaners are a tool for use when absolute source control is not possible. Interventions for indoor air quality management include physical removal of pollutants through ventilation or collection on filters and sorbent materials, along with chemically reactive processes that transform pollutants or seek to deactivate biological entities. This perspective intends to highlight the …