Chemistry Commons^™

Nifuroxazide And 4-Hydroxybenzhydrazone Derivatives As New Antiparasitic (Trypanosoma Cruzi And Leishmania Mexicana) And Anti-Mycobacterium Tuberculosis Agents, Timoteo Delgado-Maldonado, Diana V. Navarrete-Carriola, Lenci K. Vazquez-Jimenez, Alma D. Paz-Gonzalez, Baojie Wan, Scott Franzblau, Othman Mueen Mohammed, Lorena Rodríguez-Páez, Charmina Aguirre-Alvarado, Debasish Bandyopadhyay

School of Integrative Biological & Chemical Sciences Faculty Publications

Background/Objectives: Nifuroxazide (Nfz) is a drug that has been used as a scaffold for designing antimicrobial and antiparasitic agents. This study aimed to synthesize and evaluate in vitro of Nfz and twenty-five 4-hydroxybenzhydrazone derivatives as potential anti-Trypanosoma cruzi, anti-Leishmania mexicana, and anti-Mycobacterium tuberculosis agents.

Methods: The compounds were synthesized by condensing 4-hydroxybenzhydrazide with appropriate aldehydes in acidic conditions and structurally confirmed by spectroscopic techniques. All compounds were evaluated in vitro against T. cruzi strains (NINOA and A1), L. mexicana (M379 and FCQEPS strains), and M. tuberculosis (H37Rv strain), followed by enzymatic assays against T. cruzi …

Computational Lipophilicity Calculations Of Fluorinated Morphine Derivatives For Improved Pain Management, Mirabella Romano, Allison Vu, Emily Chen

Student Scholar Symposium Abstracts and Posters

The opioid epidemic impacts 60 million people worldwide every year. Morphine, a commonly prescribed opioid, binds to the μ opioid receptor (MOR) in the body via protonation of the tertiary amino group of morphine and the MOR. An unfortunate side effect of this binding process is its non-selectivity in both peripheral and central tissues. While activation within inflamed peripheral tissues results in pain relief, activation within central tissues results in the unwanted and addictive side effects of opioids. Because there is a discrepancy in pH between healthy (central) and inflamed (peripheral) tissue, selective binding within the inflamed tissues results in …

Vanadyl Phthalocyanine As A Low-Temperature/Low-Pressure Catalyst For The Conversion Of Fructose To Methyl Levulinate, Juan Luna, Mataz Alcoutlabi, Elizabeth M. Fletes, Helia Magali Morales, Jason Parsons

School of Integrative Biological & Chemical Sciences Faculty Publications

In this study, a vanadyl phthalocyanine was synthesized and characterized using XRD, FTIR, and XPS, confirming the successful metalation of the phthalocyanine ring. XRD analysis showed the vanadyl phthalocyanine crystallized in the P-1 crystal lattice, with unit cell parameters a = 12.058 Å, b = 12.598 Å, and c = 8.719 Å, and the lattice angels were 96.203°, 94.941°, and 68.204°. FTIR spectroscopy supported the metalation by the disappearance of the N-H stretch of the non-metalated phthalocyanine. The vanadyl phthalocyanine was tested as a heterogenous catalyst for the conversion of fructose into methyl levulinate in H2SO4–methanol and HCl–methanol systems. The …

Treatment Wastewater Of Oil Refinery By Fe2o3 Nps Produce By The Novel Alishewanella Jeotgali Strain Haq8., Hawraa Qays Al-Assdy, Wijdan Hussein Al-Tamimi, Asia Fadhile Almansoory

Karbala International Journal of Modern Science

Metal oxide nanoparticles like iron oxide (Fe₂O₃) exhibit strong reactivity and photolytic features in wastewater treatment and serve as an effective adsorbent for water purification due to its substantial surface area and affinity for different functionalized groups. Iron oxide nanoparticles) IONPs) are currently applied to treat oil-contaminated water. Fe₂O₃NPs were produced using an extracellular approach utilizing the Alishewanella jeotgali strain HAQ8. IONPs were characterized using UV-vis, FT-IR, XRD, AFM, SEM-EDX, and Zeta potential. λ max for the synthesized nanoparticles observed at (358) nm. The bands at 485 cm⁻¹ in the FT-IR spectrum confirmed the formation of …

Expanding The Toolbox For Supramolecular Chemistry: Probing Host–Guest Interactions And Binding With In Situ Ftir Spectroscopy, Shiva Moaven, Douglas A. Vander Griend, Darren W. Johnson, Michael D. Pluth

University Faculty Publications and Creative Works

Association constant (Ka) measurements provide fundamental information on host–guest interactions in supramolecular chemistry and other areas of science. Here we report the use of in situ FTIR spectroscopy to measure the Ka values across three classes of host–guest complexes that involve hydrogen bonding and halogen bonding. This approach can be performed with minimal sample preparation, does not require deuterated solvents, can measure association based on changes in host or guest vibrations, and benefits from a much shorter timescale than NMR spectroscopy. Due to its fast timescale, FTIR spectroscopy also provides details on host/guest conformational changes, such as the presence of …

Ability Of Strained C Atoms To Act As An Electron Donor, Mariusz Michalczyk, Wiktor Zierkiewicz, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

There is a great deal of strain within the propellane and pyramidane hydrocarbon molecules. Quantum chemical calculations evaluate how this strain affects the ability of the bridgehead C atom to act as an electron donor in hydrogen, halogen, chalcogen, pnicogen, and tetrel bonds, despite the absence of a formal C lone pair or CC multiple bond. The strain induces the formation of a substantial region of negative electrostatic potential on this C atom which can attract the σ-hole of an electrophile. Each such molecule also contains an occupied molecular orbital that can be described as either a C lone pair …

First-Principles Studies Of Electrical Polarization Effects In Ferroelectrics, Antiferroelectrics And Defects, Louis Alaerts

Dartmouth College Ph.D Dissertations

Over the last few decades, density functional theory (DFT) has emerged as a formidable tool in the field of computational material science. Not only has it become a complementary method approach to experiments by rationalizing the many complex properties of materials but its formidable predictive power can also be used to identify the most promising candidates for specific applications. Point defects in semiconductors have become an important platform for the development of quantum networks due to their ability to act as spin-photon interfaces. Spectral diffusion, the broadening of the optical emission line, can significantly impact the performance of these defect-based …

Typical Electron-Withdrawing Groups Are Ortho, Meta-Directors Rather Than Meta-Directors In Electrophilic Aromatic Substitution, Paul R. Rablen

Chemistry & Biochemistry Faculty Works

Electron-withdrawing groups are traditionally considered meta-directing in aromatic substitution reactions. However, when the pre-existing substituent is a π-acceptor, both experiment and calculation indicate that substantial amounts of ortho as well as meta substitution occur, with very little para reactivity. A simple perturbative MO argument rationalizes this finding. It is therefore suggested that these substituents are best understood as ortho, meta-directors, with a preference for meta, just as electron-donating groups are considered ortho, para-directors, with a preference for para.

Toxicity And Biodegradability Of Novel Boronium Vs Conventional Ammonium Based Anti Microbial Compounds In Wastewater Treatment Systems, Noor Shalan

Poster Presentations

Quaternary ammonium compounds (QACs) are highly effective as disinfectants, herbicides, and pesticides; thus, overuse causes elevated levels of residual toxicity in domestic and industrial wastewater. QACs can be toxic to essential bacteria breaking down pollutants in wastewater treatment plants (WWTPs) and can remain untreated in effluent, harming the environment, and contributing to antibiotic resistance, posing risks to human health. Novel boronium-based antimicrobial compounds have demonstrated efficacy in eliminating bacteria, fungi, and viruses. If the boronium compounds exhibit lower residual toxicity, they could offer a promising alternative to QACs. Because these compounds are still in development, their potential toxicity to the …

Linear Dicyclopentadiene Copolymers: Synthesis And Thermal Analysis, Connor Lewis

Poster Presentations

To retain the existing advantages of L-pDCPD and to enhance its material properties, an incorporation of functionalized comonomers is being investigated. It is hypothesized that such functionalization will allow for higher theoretical molecular weights, increased oxidative resistance, and more durable thermal properties following air exposure. The use of heteroatoms in exemplary oxa-norbornene-based compounds is thought to strengthen intermolecular interactions and thus improve the structural stability of L-pDCPD. To better understand the polymerization initiated by GC3 and to identify potential ROCM processes, IR-active nitrile and hydroxyl groups were specifically incorporated. For this study, the comonomers were synthesized from exo-3,6-epoxy- 1,2,3,6 tetrahydrophthalic …

To Bee Or Not To Bee: Investigating Pesticide Behavior Inside And Outside Of Semi-Field Cages, Mallory Bingham

Undergraduate Honors Capstone Projects

Bees play an important role in ecosystems and food production through pollination. One such bee, the alfalfa leaf cutting bee (ALCB) is a very efficient pollinator and is essential in alfalfa seed production. However, bees face increasing harm, most notably due to the deleterious effect of pesticides used in agriculture, and much research is dedicated to investigating the extent of effects that pesticides have on different bee populations. One common tool used to study the effects of pesticide exposure on bees is semi-field cages. These cages have some key advantages, such as restricting bee foraging to plots sprayed with pesticides …

Assessment Of H2s-Induced Cracking Susceptibility In Steam Line Pipes And Weld Zones During Geothermal Well Construction, Riene Kaelamanda Pragitta, Yudha Pratesa

Journal of Materials Exploration and Findings

The susceptibility of steam line pipes, especially in the HAZ (heat-affected zone) and weldment areas, to hydrogen sulfide in the geothermal industry is crucial to understand from the early stages, particularly during construction. The combination of tensile stress from residual stresses after welding and metallurgical phase transformation makes the joint areas vulnerable to sulfide stress cracking. This condition becomes even more extreme when the equipment operates during the well stimulation phase. This research assesses the severity of H₂S-induced cracking using NACE MR0175 and ISO 15156-1 standards, focusing on the effects of pH and partial pressure of H₂S (p_{H₂S …}

Electrodeposition Of Gallium Nitride_Unraveling The Role Of Precursors, Deposition Conditions, And Substrate Effects For Semiconductor Applications, Mauricio Azier Leyva Aranzabal

Open Access Theses & Dissertations

Gallium nitride (GaN) is a wide-bandgap semiconductor noted for its remarkable optoelectronic and structural characteristics, rendering it a potential material for high-power, high-frequency, and optoelectronic device applications. This dissertation investigates the electrochemical synthesis of GaN thin films by potentiostatic and galvanostatic electrodeposition techniques using aqueous solutions of gallium nitrate (Ga(NO3)3), ammonium nitrate (NH4NO3), and auxiliary agents like potassium nitrate and urea. The main aim is to examine the essential elements affecting nitrogen incorporation and film shape while assessing electrochemical performance on various conductive substrates.A thorough investigation was performed to evaluate the impacts of electrodeposition duration, electrolyte pH, precursor molar concentrations, …

Silver Nanoparticles In Ammonia Sensing And Photovoltaics, Madhuka Liyanage

All Dissertations

Nanocomposite films (NCF) containing silver nanoparticles (AgNPs), separated by thin layers of silica/poly-4-vinylpyridine/polyvinylpyrrolidone, were fabricated via drop casting, spin coating, dip coating on glass substrate and drop casting on nylon filter membranes. The more uniform films were produced by drop casting on nylon filter membranes due to their solvent wicking properties. The films demonstrate electrical conductivity that varies in response to moist ammonia and water vapors. The changes in conductivity are attributed to hydrogen bonding between ammonia and water molecules with the silica/polymer layers, as well as the direct adsorption of ammonia onto the silver surface. Notably, NCFs with polyvinylpyrrolidone …

Qualitative And Quantitative Analysis Of New Psychoactive Substances And Related Metabolites Using Liquid Chromatography-Ion Mobility-Mass Spectrometry (Lc-Im-Ms), Ralph Aderorho

All Dissertations

The increasing prevalence of novel psychoactive substances (NPS) in illicit drug markets has posed significant challenges for forensic and clinical toxicology, primarily due to the structural similarity and diversity among these compounds. This dissertation investigates the application of advanced liquid chromatography-ion mobility-mass spectrometry (LC-IM-MS/MS) techniques, using the high-resolution Structures for Lossless Ion Manipulations (SLIM) platform and the drift tube ion mobility spectrometry (DT-IMS), for the qualitative and quantitative analysis of various types of synthetic opioids, synthetic cannabinoids, psychedelics and xylazine. By combining IMS separations with mass spectrometry and targeted chemical derivatization, this work enhances the ability to distinguish and characterize …

The Evolution Of Nanoparticles In Nanoparticle Doped Optical Fibers, Mary Cahoon

All Dissertations

Optical fiber and fiber laser technologies based on silica glass are critical to many technologies today. One method to improve the optical performance of laser fibers is engineer the local environment around the active elements in the glass. To that end, this Dissertation focused on the fabrication and characterization of fibers made with nanoparticles incorporated into the glass to control the local composition. First, the nanoparticle composition and structure was analyzed as it evolved from from the initially-synthesized form to incorporation into the dense aluminum-silicate glass. The aluminum oxide in the glass was found to be important not only to …

Development Of Novel Pharmaceutical For Optimization Of Opioid Overdose Treatment, Larae Kram

Celebrating Scholarship and Creativity Day (2018-)

Although opioids are highly effective drugs for pain management, their overuse and addictive nature has caused an opioid epidemic, resulting in many cases of opioid addiction and overdose. There are two current opioid overdose drugs that are FDA approved: naloxone and nalmefene. These drugs have a higher affinity to the active binding pocket on the opioid receptor than opioids do and displace the opioids, preventing any further binding of the opioid and halting the opioid’s effects. However, naloxone is not active long enough to outlast the duration of the opioid and nalmefene causes severe withdrawal symptoms. The development of more …

Photochemical Transformations Of Crude Oil In Marine Environments: Temporal And Thermal Dynamics Of Oxygenated Photoproducts And Genotoxic Effects, Mohamed Elsheref

LSU New Orleans Theses and Dissertations

This dissertation investigates the photochemical transformation of different crude oil types in marine environments, focusing on the time and temperature dependency of the formation of oxygenated photoproducts and their potential genotoxic effects. Using electrospray ionization tandem mass spectrometry (ESI-MS/MS), we examined the time and temperature dependence of aldehyde and ketone oxocarboxylic acid photoproduct generation from crude oil-seawater systems under simulated solar irradiation. The study revealed a near-linear increase in photoproduct concentration over an 18-hour irradiation period, with production rates ranging from 0.6 to 69 µmol/hm² of oil surface. Temperature effects on photoproduct formation were complex, but generally showed increased total …

Synthesis And Characterization Of 3,5 Trifluoromethyl Tpm With A Metal Carbonyl Complex, Emily P. Berkman

Undergraduate Honors Thesis Collection

Tris(pyrazolyl)methane (Tpm) ligands have a central carbon with 3 pyrazole rings attached. These were discovered in 1970 and have since been synthesized with many substituents on the rings. Based on the parent structure, my goal was to synthesize a fluorinated Tpm derivative. By adapting existing procedures, I have synthesized a Tpm derivative with trifluorinated methyl groups in the 3 and 5 positions of the pyrazole ring. The fluorinated ligand is expected to be electron withdrawing and exhibit interesting chemistry when bound to a metal center. Future directions of the project will be discussed.

Disulfide-Cleavable Linkers In Antibody-Drug Conjugates For Targeted Cancer Therapy, Emily Hwang

Undergraduate Honors Thesis Collection

This project aims to discover a way to improve the safety of and reduce adverse side effects of disulfide-linked antibody-drug conjugates. Disulfide-cleavable linkers for antibody-drug conjugates function by exploiting the differential concentrations of dominant thiol species in the blood plasma and in the cytosol of malignant cells. This project aimed to identify a relationship between the stability of disulfide cleavable linkers in the blood plasma and disulfide linker structure, to prevent premature release of the cytotoxic drug. Three disulfide linker analogs with varying carbon chain lengths were synthesized through reaction with 2,2’-dipyridyl disulfide. Each analog was conjugated to a fluorescent …

Cultural Health Benefits And Challenges Of Food Preparation And Consumption: A Comparative Study Of The United States, Italy, And Norway, Natalie G. Link

Undergraduate Honors Thesis Collection

This study aims to investigate the cultural health benefits and challenges associated with food preparation and consumption in the United States, Italy, and Norway, with a particular focus on citizens in lower socioeconomic levels. By examining the dietary habits, social structures, and health outcomes in these three countries, this research aims to uncover broader insights into the health status and well-being of their respective populations. The study will employ secondary data analysis approach examining existing research on cultural practices and social support systems. The findings of this research will contribute to a deeper understanding of the complex interplay between food …

Semiconductors In Space: Data Analysis Of Microgravity's Impact On Crystal Formation, Keegan Jo Jackson

Undergraduate Honors Thesis Collection

Comprehensive data analysis on crystal growth in microgravity is a requisite to inform understanding of prior work. Our research constructed and analyzed a database containing data gathered from research focusing on semiconductors grown in microgravity. Data curation spanned multiple decades, countries, and semiconductor materials. All relevant reported information was recorded in the database, notably data regarding the metrics used to determine the impact space had on crystal growth: size, structure, uniformity, and performance. After data cleaning and data processing, the database was organized and readied for analysis. Data analysis was performed using RStudio and SciKit-learn. RStudio was employed for data …

Linking The Past And The Future: Understanding How Pollutants Cause Corrosion During An Oddy Test, Kylie Blair Blake

Undergraduate Honors Thesis Collection

Artifacts and artwork continue to tell a story long after a time or culture has disappeared. Preventive art conservation science involves careful and responsible management of the objects entrusted in the care of the museum staff to ensure environmental and display conditions do not cause damage so future generations can observe and learn about past cultures. An accelerated metal corrosion test, the Oddy test, has been used to help determine the suitability of display and storage materials. The Oddy test is subjective, so newer methods are being developed involving the use of gas chromatography and mass spectrometry to identify specific …

A New Transition Metal Borate, Co6(B24O39(Oh)6(H2O) 6·2.21h2O, Synthesized Via A Mild Hydrothermal Synthesis, Alevtina Maksimova, Patrick Belt, Nilah Whitfield, Mark D. Smith, Gopabandhu Panigrahi, Gregory Morrison, Hans Conrad Zur Loye

Faculty Publications

A new transition metal borate hydrate, Co₆B₂₄O₃₉(OH)₆(H₂O)₆·2.21H₂O, was synthesized via a mild hydrothermal method using boric acid as the melt. The compound crystallizes in the trigonal space group P 3‾ with lattice parameters a = b = 13.17840(10) Å, c = 12.3287(2) Å, and a unit cell volume of 1854.27(4) ų (Z = 2). This borate hydrate crystallizes in a new structure type comprised of layers containing [BO3] trigonal planar units and [BO4] tetrahedra that are linked by CoO6 and Co(OH)2(H2O)4 octahedra via corner-sharing. The …

Tailoring The Morphology Of Block Copolymers Via Solvent-Vapor Annealing, Bayleigh Madelin Loving

Honors Theses

Triblock polystyrene-polyisobutylene-polystyrene (PS-PIB-PS) copolymers have widespread applications from thermoplastic elastomers to protective coatings for ballistic applications. The incompatibility between the soft PIB and hard PS phases leads to phase separation and subsequent formation of morphological domains like lamellae and cylinders. The structures are stabilized by physical crosslinks, which can greatly improve the toughness of the triblock systems by preventing chain pullout during tensile deformation. We tailored the morphologies (achieving different morphologies with the same block copolymer) by changing the annealing conditions of the block copolymers. Solvent vapor annealing was used to selectively activate the mobility of a particular block, causing …

A Spectroscopic Survey Of Atmospheres Of Super-Earths, Luke Brust

Honors Theses

Recent research has made it possible to use spectroscopy to analyze the composition of the atmospheres of exoplanets, planets that orbit other stars. Most projects thus far have focused on the atmospheres of gas giants, as it is less challenging to observe them with available equipment. This project studies the atmospheres of four Super- Earths, planets that have a mass greater than the Earth but smaller than Neptune. This is accomplished by processing the raw spectroscopic data from the Hubble Space Telescope and modeling the atmosphere using the program 𝝉-Rex3. This survey found clear results from two of the selected …

Synthetic Efforts Towards An Analog Of Ly426965, Macy Sproles

Honors Theses

The 5-hydroxytryptamine_1A (5-HT_1A) receptor is a key target in the treatment of various neuropsychiatric conditions, and the development of selective antagonists offers promising therapeutic potential.²⁴ This study aimed to develop a synthetic analog of LY426965, a selective 5-HT_1A receptor antagonist. The synthetic route was initiated from dimethyl-2-phenylmalonate, employing pig liver esterase (PLE) as an enantioselective biocatalyst to achieve regioselective hydrolysis of one ester moiety in the malonic diester intermediate.¹⁷ Through a series of stereochemically controlled transformations, a new intermediate was successfully synthesized. Although the target molecule was not obtained, a new compound was synthesized …

Synthesis Of Single Chain Polymer Nanoparticle Networks By Reinitiating Raft Polymerization, Dallas Donovan

Honors Theses

Hydrogel materials, which are polymer networks comprised mostly of water, hold significant promise for biomedical applications due to their compatibility with biological systems. Conventional hydrogel materials are often brittle and weak, but most applications in biomedical systems require materials to be strong and tough. The topology of a polymer network dictates its mechanical properties. An important strategy for designing tougher hydrogels is the release of stored length, such as from the unfolding of polyprotein cross-linkers. Inspired by the success of the strategy, we report progress towards a fully synthetic design using single chain nanoparticles (SCNPs) into a hydrogel. SCNPs, which …

Linear Polydicyclopentadiene Copolymers: Synthesis And Thermal Properties, Connor Lewis

Honors Theses

No abstract provided.

Antiproliferative Effects Of Salvia On Breast Cancers., Allison C. Portaro

College of Arts & Sciences Senior Theses

Breast cancer is the most common cancer diagnosed in female adults, with 2.3 million new cases worldwide in 2020. Plants have been used in traditional medicine and are a potential source of pharmaceuticals. One example is the large Lamiaceae (mint) family. The Salvia genus, commonly known as the sages, is the largest genus in Lamiaceae with almost 900 known species. Salvia lyrata (lyre-leaved sage) has a history of Native American medicinal use to treat cancers and other ailments resulting in this plant being referred to as ‘cancer weed.’ Extracts were produced from the leaves of S. lyrata, S. lyrata …