Other Chemistry Commons^™

Characterization Of Combined Adsorption Using Fermi Levels, Molecular Dynamics, And Monte Carlo Simulations To Prevent Cu–Zn (111) Alloy Corrosion, Mushtaq Jerri Meften, Ammar Abdul Jabbar Kadhim, Mohammed Shafeeq Abed

Makara Journal of Science

Experimentally developing corrosion inhibitors requires a significant amount of money and time. In silico advancement empowers selecting inhibitor molecules based on their properties derived from theoretical studies, thereby reducing costs. Our main approaches include theoretical studies such as Fermi levels, electrostatic potential surface (EPS), Fukui indices, molecular dynamics stimulations, and Monte Carlo as indispensable tools to investigate the adsorption mechanisms of molecules 6-((5-(((3S,5R)-2-oxo-5-((2-(pyrazin-2-yloxy) thiazol-5-yl) thio) tetrahydro-2H-thiopyran-3-yl) oxy)isothia-zol-3-yl)thio) nicotinic acid (PTT), and (S)-2-((5-((6-((3-(2-thioxoethoxy)-1,2,4-thiadiazol-5-yl)thio)-1,6-dihydropyra-zin-2-yl)oxy)-1,3,4-thiadiazol-2-yl) thio) acetaldehyde (TTD) on the Cu/Zn (111) alloy. We electronically characterized PTT and TTD, which were proven effective inhibitors. Notably, all results suggested that the two exhibited high …

An Ion-Neutral Reaction To Form Cyanobenzene And Ethynylbenzene In Titan’S Atmosphere, Rachel M. Huchmala, Vincent J. Esposito

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The ion-neutral reaction between cyanoacetylene (HC₃N) and phenyl anion (C₆H₅^–) leads to the formation of cyanobenzene (C₆H₅CN) and the ethynyl anion (C₂H^–) via a submerged, exothermic pathway. Through a different mechanism, the same two reactants also form ethynylbenzene (C₆H₅C₂H) and CN^–. These new reactions can be a foundation for the production of substituted benzenes using molecules currently present on Saturn’s largest moon, Titan. Cyclic aromatic molecules like C₆H₅CN and C₆H_{5 …}

Fully Anharmonic Infrared Spectra Of Neutral Polycyclic Aromatic Hydrocarbons With Up To 38 Carbons, Nolan J. H. White, Vincent J. Esposito, Christiaan Boersma, Louis J. Allamandola, Jesse D. Bregman, Alexandros Maragkoudakis, Pasquale Temi, Ryan Fortenberry

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Interstellar aromatic infrared band (AIB) spectra show agreement with presently computed anharmonic spectra for various types of polycyclic aromatic hydrocarbons (PAHs) determined using a novel semiempirical quantum chemical method. Since the AIB spectrum is a blend of emission spectra from a vast number of different PAHs, likely with an array of different molecular structures, the spectra for a sample set of 31 PAHs ranging in size from naphthalene (C₁₀H₈) up to circumbiphenyl (C₃₈H₁₆) are combined, giving consideration to almost all PAH structural motifs. The computed numerical quartic force fields coupled to second-order …

Infrared Spectroscopy And Photochemistry Of Aromatic Nitriles In Para-Hydrogen Matrices, Sam Mcgrath, Vincent J. Esposito, Linshan Zeng, Thomas H. Speak, Brendan Moore, Pavle Djuricanin, Jun Miyazaki, Takamasa Momose, Ilsa R. Cooke

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Motivated by recent detections of several aromatic nitriles in Taurus Molecular Cloud 1, we report laboratory and theoretical investigations of the vibrational spectroscopy and photochemistry of singly and doubly cyanosubstituted benzene in solid para-hydrogen matrices. We compare the photochemistry of cyanobenzene (benzonitrile) and three dicyanobenzene isomers initiated by excitations at 193 nm. In addition, we report the photochemistry of deuterated cyanobenzene (d5-cyanobenzene), enabling us to determine the major products produced during the cyanobenzene photodissociation. The major products observed in the photolysis of all the nitriles are HCN and HNC, which are likely produced by hydrogen abstraction from para-hydrogen by the …

Amorphous Calcium Phosphate Maintains Casein Microarchitecture While Modulating Bacterial Growth Kinetics, Vuk Uskoković, Michael Ibba, Lorenzo Eugenio Leiva

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Casein, the primary source of protein in ruminant milk, represents a family of proteins that self-assemble into globules composed of finer spherical subunits and stabilized by calcium phosphate (CP) nanoparticles. These globules act as holdase-type chaperones for unfolded or partially folded proteins, preventing their aggregation. Simultaneously, by integrating CP nanoparticles, they enable the bioavailability of calcium and phosphate beyond their solubility limits, thereby enhancing the nutritional value of milk. Using a range of physicochemical and biological characterization techniques, including scanning and transmission electron microscopy, organic and inorganic elemental analyses, SDS-PAGE, and vibrational, UV/Vis and NMR spectroscopies, it is demonstrated that …

Cultivating Collaboration In Biomolviz: Key Attributes For Building A Stem Educator Community Of Practice, Pamela S. Mertz, Charmita Burch, Roderico Acevedo, Josh T. Beckham, Didem Vardar-Ulu, Kristin M. Fox, Lauren A. Genova, Rachel M. Mitton-Fry, Swati Agrawal, Daniel R. Dries, Kristen Procko

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

BioMolViz is an educational community of practice (CoP) focused on creating resources to improve biomolecular visual literacy instruction and assessment. The community of life science instructors developed in three phases, beginning with a small Core Team that emerged from a conference session and established the domain of interest for the CoP. In-person workshops, supported by short-term funding, drove the initial expansion of the community and the development of shared activities in Phase 2. This CoP was sustained through intentional choices about how members interact, collaborate, and share work. As the community matured in Phase 3, it was supported by longer-term …

Compact 1 Ghz Electron Paramagnetic Resonance Spectrometers For Preclinical Imaging Studies, Tanden A. Hovey

Electronic Theses and Dissertations

Magnetic resonance is one of the most generally useful scientific techniques. New horizons of understanding are revealed as technological advances make possible explorations of nuclear spins and electron spins at higher and lower magnetic fields and electromagnetic frequencies. While the greatest current effort is on ever higher magnetic fields and microwave frequencies, both in nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), the Eaton lab focusses on developing high signal-to-noise performance EPR at low microwave frequencies. EPR provides information about O2, pH, viscosity, glutathione concentrations, and reactive oxygen species in living organisms that MRI cannot. To yield clinically or …

The Computed Microwave Spectrum Of The Protonated Fullerene C60H+, Laszlo Nemes, Jos Oomens, Vincent J. Esposito, Vincent Boudon, Alexander G. G. M. Tielens

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The largest known molecule in the interstellar medium of galaxies, C₆₀, has been detected in its neutral and cationic form through its vibrational, UV-driven fluorescence emission spectrum and its electronic absorption spectrum, respectively. The detection of several polycyclic aromatic hydrocarbon molecules through their pure rotation spectrum in cold, dense, molecular cloud cores suggests that C₆₀ might be present in these environments as well. The low flux of UV pumping photons in molecular cloud cores and the absence of suitably bright background stars, make detection of C₆₀ and its cation through the commonly used methods impractical. As …

Detection Of C60 Combination Bands In The Near-Ir Spectrum Of Tc 1, Morgan M. Giese, Vincent J. Esposito, Simon Van Schuylenbergh, Jan Cami, Els Peeters, Charmi Bhatt, Dries Van De Putte, A. G. G. M. Tielens, Michael J. Barlow, Jeronimo Bernard-Salas, Alessandra Candian, Bryan Changala, Nick L. J. Cox, Harriet L. Dinerstein, D. A. García-Hernández, Marco A. Gómez-Muñoz, Kay Justtanont, Kathleen E. Kraemer, Eric Lagadec, Arturo Manchado, Ana Monreal Ibero, Raghvendra Sahai, Ameek Sidhu, G. C. Sloan, N. C. Sterling, Jeremy R. Walsh, Roger Wesson, Joshua Cole Whitman, Albert Zijlstra

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We report the detection of a set of new near-infrared emission features between 3.5 and 5.2 μm in JWST/NIRSpec observations of Tc 1, the planetary nebula known for displaying the cleanest and most prominent mid-infrared cosmic fullerene spectrum. These broad features share the same spatial distribution as the well-known C₆₀ and C₇₀ mid-infrared emission bands, peaking in an asymmetric ring approximately 5″–6″ from the central star. Through comparison with new anharmonic quantum chemical calculations, we demonstrate that these features arise from C₆₀ combination bands, marking their first detection in an astrophysical environment. The total energy radiated …

Oer Organic Chemistry I Lab Manual, Ji Kim

Open Educational Resources

This Organic Chemistry I Lab Manual presents ten inquiry-based modules that integrate green chemistry principles into every stage of the microscale laboratory experience. Students use Kontes microscale glassware to perform essential techniques, including distillation, recrystallization, extraction, chromatography, and nucleophilic substitution reactions. Each module features standardized learning objectives, pre-lab questions, microscale procedures, data tables, and post-lab analysis. Green Chemistry Connections explicitly links each experiment to the Twelve Principles, emphasizing waste prevention, safer solvents, renewable feedstocks, and accident reduction. From isolating caffeine from tea and lycopene from tomato paste to synthesizing cyclohexene via E1 elimination, students learn classical organic chemistry through an …

The Influence Of Fermentation Duration And Secondary Fermentation Conditions On The Bioactive Compound Profile Of Kombucha, Jordan Vereen

Honors Theses

Kombucha is a fermented sweet tea produced using a symbiotic culture of bacteria and yeast (SCOBY) and has gained widespread popularity due to its proposed health benefits. Kombucha has been studied to understand these advantages in cardiovascular support, improved metabolism, increased antioxidant effects, enhanced antimicrobial properties, and even potentially slowing the progression of certain diseases. Despite its increasing popularity, the way in which the specific bioactive compounds responsible for these effects and the fermentation conditions that influence their production remain unclear. The present study, conducted in collaboration with Dr. Budner, focuses on quantifying bioactive compounds in kombucha to better understand …

Taking A Deeper Look: Attributing Tonal Values Of Photolumens To Their Emulsions Using Scanning Electron Microscopy, Anna M. Moore

All Theses

This thesis examines whether tonal variation in photolumens made with historic silver gelatin photographic papers can be linked to differences in elemental composition. Photolumens are cameraless photographic images created by placing objects directly on light-sensitive paper and exposing them to ultraviolet light. Because expired and historic darkroom papers often produce unpredictable colors and tones, this study asks whether visually defined tonal groups also show measurable chemical differences.

Twenty historic paper samples were exposed, documented, and sorted into five tonal groups based on visible image characteristics. Each sample was then analyzed using scanning electron microscopy with energy dispersive X-ray spectroscopy (SEM-EDS) …

Urea-Based Boronium Salts As Antimicrobial Agents, Gabriel Allen Merchant

Honors Theses

Quaternary ammonium compounds (QACs) are widely used in disinfectants due to their ability to inhibit the growth of and eliminate microbes. The potency, broad-spectrum activity, and low cost of QACs have made them a cornerstone of modem hygiene. In recent years, QACs have garnered many health and safety concerns due to their overuse and subsequent accumulation in the environment. The increased use of QACs has further led to an increase in antimicrobial-resistant bacteria, making the synthesis of novel antibacterial compounds vital to combat this growing threat. Recent advances in boronium salts offer a unique alternative to address these adverse effects. …

Form And Fusion: The Art And Science Of Ceramics And Glass, Juniper J. Bauroth-Sherman, Kaleigh Evans

Interdivisional Studies Presentations

The first Ceramics & Art class (IDS-110-F: ST: Ceramics) has completed an immersive, interdisciplinary exploration of stained glass and we’re excited to showcase it now. Through hands-on studio work, experiments, and design projects, we combined artistic expression with the science of glass—learning how physics and chemistry shape everything from color to strength and light interaction. The students have developed practical skills in cutting, grinding, foiling, soldering, and assembling stained-glass pieces, while also experimenting with thermal stress, light transmission, and color chemistry. Glass is now understood as not just as an art form, but as a dynamic material grounded in scientific …

A Comparative Study Of Tin Electrorefining In Molten Licl–Kcl–Cacl₂: Experimental Two-Electrode Current Control And Theoretical Three-Electrode Potential Control, Bryant Johnson, George Ankrah, Ander Fuller, Devin Rappleye

Reviews, Analyses, and Instructional Studies in Electrochemistry (RAISE)

Molten salt electrorefining is a mature technology for metal recovery, yet conventional current‑controlled, two‑electrode operation provides limited electrochemical selectivity and restricted insight into electrode‑specific behavior. In this work, a simplified model is developed to compare current‑controlled two‑electrode electrorefining data with a potential‑controlled three‑electrode electrorefining simulation using tin in molten LiCl–KCl–CaCl₂ as a surrogate for plutonium processing. The model examines anodic and cathodic limitations under fixed‑potential operation and evaluates implications for selectivity, efficiency, and runtime relative to experimentally demonstrated two‑electrode performance. Results indicate that independent potential control enables operation closer to thermodynamic selectivity limits, with the potential to suppress impurity oxidation …

Elucidating The Structure And Binding Nature Of Thianaphthene Dimers Using Gas-Phase Infrared Spectroscopy, Gaia Zucali, Vincent J. Esposito, Sandra Brünken, Piero Ferrari

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Crucial for many biological systems, in astrochemistry, and for fundamental chemistry in general, the conformations adopted by weakly bound complexes of polycyclic aromatic hydrocarbons (PAHs) have been the focus of debate for decades. Still, there are great challenges in forming such complexes in the laboratory, measuring accurate spectroscopic information sensitive to structure, and computing molecular properties for systems subtly bound by dispersive interactions. Here, we employ a combination of gas-phase infrared spectroscopy with extensive density functional theory (DFT) calculations to unambiguously determine the preferred conformation adopted by dimers of neutral thianaphthene, a PAH composed of one six- and one five-membered …

Radicals Transforming Organic Matter: Implications For Non-Pyrogenic Black Carbon And Nitrogen Formation, Molecular Dynamics In Tropical Soils, And Lignin Valorization, João Vitor Dos Santos

Chemistry & Biochemistry Theses & Dissertations

Radicals drive the transformation of organic matter in natural and engineered systems, altering its structure, reactivity, and stability. Condensed aromatic carbon (ConAC) and condensed aromatic nitrogen (ConAN) are among the most persistent forms of organic matter in soils and are traditionally interpreted as products of biomass burning. This dissertation challenges the long-standing assumption that these materials are exclusively pyrogenic, showing that iron-mediated radical chemistry can generate condensed aromatic structures under ambient conditions.

Chapters II and III show that Fenton-like radical oxidation of lignin-rich biomass produces condensed aromatic structures compositionally similar to pyrogenic black carbon and black nitrogen when assessed with …

Quantifying Nutrient Fluxes Across The Sediment-Water Interface In The Lafayette River Estuary, Adriana E. Amrhein

OES Theses and Dissertations

The Lafayette River, a shallow, eutrophic tributary of the Chesapeake Bay, experiences seasonal harmful algal blooms (HABs). While management efforts focus on reducing external nutrient inputs, internal loading from benthic sediments remains poorly constrained. This study quantifies spatial and seasonal variability in nutrient and radium isotope fluxes across the sediment–water interface at three sites where HABs are known to initiate and represent contrasting sediment textures and hydrodynamic conditions. Sediment cores and porewater samples were collected in summer 2023 and winter 2024 to measure grain size, porosity, dissolved nutrients (NH₄⁺, NOₓ⁻, PO₄³⁻), and radionuclide activities (²²⁴Ra and ²²⁸Th). Radium isotope disequilibrium …

Synthesis And Characterization Of Transition Metal Carbide (Max) And Mxene Nanoflakes For Energy Storage And [email protected], Srikanth Ragunath B Mr

Theses and Dissertations

Rapid growth in population and industrialization created a huge demand for superior energy storage devices. Thus, the researchers are in constant search of developing exotic materials towards energy harvesting and storage devices. Batteries, supercapacitors, and fuel cells received a great attention to meet the global demand for energy storage. Among them, supercapacitors are widely preferred as energy storage devices due to higher power density, longer cycle life, and fast charging. The performance of the supercapacitors highly depends on the choice of electrode materials and electrolyte.

Recently, “MXenes”  a new class of layered a new class of layered a new …

Spectroscopy And Photochemistry Of The Astrochemical Molecules Sicp And Alcp, Vincent J. Esposito, Tarek Trabelsi, Rebecca Firth, Ryan C. Fortenberry, Joseph S. Francisco

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Through characterization of the electronic excited-state topology, linear-SiCP is predicted to be photostable in the UV region, whereas linear-AlCP is predicted to undergo photodissociation to form Al+CP products after absorption of light in the 200–250 nm range, representing a catalytic process for freeing aluminum molecules from a solid dust grain. Both SiCP and AlCP are predicted to have electronic transitions with large absorption cross sections (∼10^–17 cm²) and to undergo fluorescence from bound excited states. The total electronic absorption spectrum is provided to inform electronic spectroscopy experiments. Silicon (SiC) and aluminum (Al₂O₃) dust …

In Vitro Pharmacological Evaluation Of Novel Cmpi Derivatives As Selective Positive Allosteric Modulators Of The Alpha4 Beta2 Nicotinic Acetylcholine Receptor, Josue Gaona, Nataly Sanchez, Wilder Felix, Nathalia Menegasso, Brisa Cea, Ganesh Thakur, Ayman K. Hamouda

School of Medicine Student Publications and Presentations

Nicotinic acetylcholine receptors (nAChRs) contribute to the pathogenesis of neurodegenerative diseases such as Parkinson’s disease (PD), where degeneration of dopaminergic and cholinergic neurons disrupts neurotransmission. The (α4)₃(β2)₂ nAChR subtype is expressed on affected neuronal populations and represents a promising therapeutic target. Positive allosteric modulators (PAMs) may enhance receptor function while preserving endogenous signaling. We evaluated chemical derivatives of CMPI [3-(2-chlorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazol] as selective PAMs of (α4)₃(β2)₂ nAChRs. Two-electrode voltage-clamp recordings were performed in Xenopus laevis oocytes expressing defined receptor stoichiometries to assess potentiation and generate dose–response curves. Cytotoxicity was assessed in HEK cells using the MTT assay. Substitutions at the pyrazole …

Representing The Apparatus In Nineteenth And Twentieth Century Chemical Abstracting Literature, Evan F. Kuehn

Proceedings from the Document Academy

The rise of abstracting services in the 20th century is usually associated with the explosion of original scientific research and its attendant journal literature. The abstract was a tool of information dissemination and access for increasingly expansive and international work. What is often overlooked, however, is the correlation between original research and the technologies that made these advances available. Scientific apparatuses were, however, documented from the beginning, and were also a part of the rise of abstract literature in the 19^th and 20^th centuries. In this paper I examine the development of abstracts for apparatuses and patents in …

Design Of Lithium-Based Battery Electrolyte Compositions For Extreme Operating Conditions Using Alternative Solvents, Co-Solvents And Additives, Michael J. Keating

Dissertations, Theses, and Capstone Projects

Lithium-ion battery utilization is widespread due to relatively high capacity and long cycle life. Advanced technologies have specific demands of their energy storage devices that traditional Li-ion batteries are unable to meet. Lithium-ion batteries utilize a graphite anode which has a limited theoretical capacity. Traditional lithium-ion batteries also utilize flammable solvents in their electrolyte mixtures. Due to the flammable electrolyte, lithium-ion batteries are not considered practical for large scale applications. Additionally, the lithium-ion battery has a narrow optimal operating temperature window. The temperature limitation of lithium-ion batteries leads to issues for many applications such as operating in extreme temperature environments, …

Identification Of Modified Polymer End Groups For Correlations To Physical Properties, Tj Sacco

Williams Honors College, Honors Research Projects

Plastic has become the primary material for containers in both industrial and commercial fields. Plastics are the optimal choice since they have many physical properties that make them ideal candidates: durability, heat resistance, chemical stability, as well as their inexpensive production cost. Nowadays, the desire for more versatile plastics with strength, flexibility, hydrophobicity, and biodegradability has grown; however, concerns for plastic use have started to rise as well. The overuse of plastics poses a threat to the environment and people’s health: plastics are hard to break down completely which results in the formation of micro(nano)plastics (MNPs). In attempts to circumvent …

Student Familiarity With The Periodic Table Of The Elements: Results From Cued-Recall And Eye-Tracking Assessments On Memory, Victor A. Okuo

Theses and Dissertations--Chemistry

Learning element symbol–name associations and the spatial organization of elements on the periodic table is a foundational step in learning chemistry, supporting later understanding of chemical formulas, equations, bonding, and stoichiometry. Although students often rely on memorization strategies to learn periodic table content, this task is challenging due to the large number of elements and the apparent ambiguity in matching some element symbols to their names.

This study explores students’ recall of element names when given element symbols as cues and their knowledge of element locations on the periodic table when given element names as cues. The study also examines …

Flexible Membrane Electrodes For Use In High-Capacity Lithium-Ion Batteries, David A. Denemark

College of Graduate Studies: Theses & Dissertations

Wearable electronic devices require high-capacity flexible batteries to improve user comfort and increase usage time per charge. In this thesis, flexible lithium-ion battery (LIB) electrodes are prepared using a novel and scalable phase inversion method, embedding one-dimensional SnO₂ nanowires and double-walled carbon nanotubes within a porous polyacrylonitrile asymmetric membrane. The optimized electrode delivered an initial specific discharge capacity of 915.93 mAh g⁻¹, approximately 2.5 times greater than conventional graphite anodes, with 61.99% capacity retention after 45 cycles. The incorporation of a carbon mesh substrate further enhanced both electrochemical and mechanical performance, achieving 89.46% capacity retention after 45 cycles and a …

The Chemistry Of Red Lipstick: The Impact Red Lipstick Has On Society, Lilliana Weldeslassie

Electronic Theses & Dissertations (2024 - present)

Cosmetic chemistry is deeply embedded in everyday life, shaping the products people use from morning to night. Among these, red lipstick stands out as a formulation that blends complex chemistry with a cultural meaning. This thesis examines the scientific foundations of red lipstick through its chemical composition, pigment structure, toxicological history, analytical methods, and evolving sustainability practices. Historically, red lipsticks relied on high-risk ingredients such as lead, mercury, and other toxic metals, reflecting an era before chemical safety and regulatory oversight were incorporated.²¹ Modern formulations have established safer synthetic dyes, natural waxes, plant-based oils, and stabilizers created to optimize …

Dynamic, Reconfigurable, And Hierarchical Biosynthetic Composites Via Collagen Self-Assembly Within Highly Crowded Microgel Pastes, Elif Narbay, Abbygail Caine, Sanika Pandit, Gabrielle Montgomery, Marion Harper, E. Daniel Cárdenas-Vásquez, Hatte Hamilton, Megan Hicks, Daniel Mattar, Kyle Choy, Marco Bisoffi, L. Andrew Lyon

Engineering Faculty Articles and Research

The fabrication of a new class of biomimetic biomaterials is reported using nanostructured microgel pastes formed from “overpacked” assemblies of ultrasoft poly(N-isopropyl acrylamide-co-acrylic acid) microgels and their composites with collagen. Despite the solid-like nature of microgel pastes, collagen fibrillogenesis is robust and rapid, with a 3D collagen network forming throughout the paste volume. Structural organization within the composite is interrogated via a suite of microscopy methods, while rheological characterization provides insight into the static and dynamic mechanical properties of the materials. Long-range fibrillogenesis is enabled by local crowding, dynamics, and spatial reconfigurability of pastes at the …

Experimental And Anharmonic Theoretical Spectroscopic Benchmarks Of Nitrogenated And Doubly-Nitrogenated Polycyclic Heterocycles, Selma Bejaoui, Brant E. Billinghurst, Christiaan Boersma, Vincent J. Esposito

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

In this study, we report the first high-resolution gas-phase infrared absorption spectra and anharmonic vibrational simulations for three nitrogenated aromatic molecules, namely indole (C₈H₇N), 1,5-diazabicyclo[4.3.0]non-5-ene (DBN; C₇H₁₂N₂), and 1,8- diazabicyclo[5.4.0]undec-7-ene (DBU; C₉H₁₆N₂) with excellent agreement between measurement and computation. Anharmonic cascade emission spectra (2–8 eV) of the three systems show that nitrogen substitution strongly modifies the emission spectra: indole reproduces the unidentified 3.3 μm emission in Titan’s atmosphere, while DBN and DBU exhibit redshifted aliphatic C–H stretches. In the 5–10 μm region, …

Substituted Piperidines As (Alpha4)3(Beta2)2 Nicotinic Acetylcholine Receptor Positive Allosteric Modulators: In Vitro Pharmacology, Nataly Sanchez, Josue Gaona, Wilder Felix, Nathalia Menegasso, Brisa Cea, Ganesh Thakur, Ayman K. Hamouda

School of Medicine Student Publications and Presentations

Nicotinic acetylcholine receptors (nAChRs) play a crucial role in the pathogenesis of neurodegenerative diseases such as Parkinsonʼs disease (PD). In PD, degeneration of dopaminergic and cholinergic neurons impairs neurotransmitter release, leading to cognitive and motor dysfunction. Current treatments provide only symptomatic relief, highlighting the need for novel therapeutic strategies. The (α4)₃(β2)₂ subtype of nAChRs is expressed on affected neurons, making it a promising druggable target for enhancing neurotransmitter release and providing neuroprotection. To explore the therapeutic potential of positive allosteric modulators (PAMs) of (α4)₃(β2)₂ nAChRs, we evaluated chemical derivatives of CMPI [3-(2-chlorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole]. We used two-electrode voltage-clamp recordings from Xenopus laevis …