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Full-Text Articles in Chemistry

Synergetic Adsorptive Mechanisms, Reusability And Cost Evaluations Of Green Fabricated Hybrid Barium Cobalt Nanocomposites For Methylene Blue And Lead Removal From Wastewater, Titus Chinedu Egbosiuba, Chibuike Christogonus Njoku, Ijeoma Jacinta Ani, Godwin Ifeanyi Ogbuehi, Abdulkareem Omeiza Yusuf, Abiodun Azeez Saka, Ugochukwu Ewuzie, Ebuka Emmanuel Ezennajiego, Blessing Onyinye Okafor, Walter Chibuike Anene, Cecilia Chika Unegbu, Florence Acha, Monday Uchenna Okoronkwo Sep 2025

Synergetic Adsorptive Mechanisms, Reusability And Cost Evaluations Of Green Fabricated Hybrid Barium Cobalt Nanocomposites For Methylene Blue And Lead Removal From Wastewater, Titus Chinedu Egbosiuba, Chibuike Christogonus Njoku, Ijeoma Jacinta Ani, Godwin Ifeanyi Ogbuehi, Abdulkareem Omeiza Yusuf, Abiodun Azeez Saka, Ugochukwu Ewuzie, Ebuka Emmanuel Ezennajiego, Blessing Onyinye Okafor, Walter Chibuike Anene, Cecilia Chika Unegbu, Florence Acha, Monday Uchenna Okoronkwo

Chemical and Biochemical Engineering Faculty Research & Creative Works

Barium nanoparticles (BaNPs), cobalt nanoparticles (CoNPs), and hybrid barium-cobalt nanocomposites (BaCoNCs) were synthesized using an eco-friendly green technique with Anacardium occidentale leaf extract for sequestration of methylene blue (MB) dye and lead (Pb (II)) ions from industrial wastewater. The nanoparticles and nanocomposites were characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), high-resolution scanning electron microscopy (HRSEM), and Brunauer-Emmett-Teller (BET) analysis to assess their functional groups, crystalline structure, morphology, and surface properties, confirming successful synthesis. Batch adsorption studies showed that optimal pollutant removal occurred at pH values of 8 for MB and 5 for Pb(II), with a contact time …


Linking Core Concepts And Competencies In General Chemistry Via Gowin’S Theory Of Learning And Vee Heuristic, Vijay Vyas, Scott A. Reid Sep 2025

Linking Core Concepts And Competencies In General Chemistry Via Gowin’S Theory Of Learning And Vee Heuristic, Vijay Vyas, Scott A. Reid

Chemistry Faculty Research and Publications

The content in introductory science courses has often been criticized as “miles wide and inches deep”. In general chemistry, several revisions have focused on framing around a set of core or anchoring concepts, and we recently adapted the anchoring concepts content map (ACCM) of the American Chemical Society (ACS) to develop an anchoring concept-based curriculum for our general chemistry courses. In this article, we describe efforts to connect this curriculum with laboratory learning using Gowin’s theory of learning and the associated knowledge Vee heuristic. Within this framework, the laboratories themselves become events connecting the conceptual and methodological domains, …


On The Chlorobenzene-Ammonia Cluster Reaction: Entrance Channel Dynamics, 2cr2pi Spectroscopy, And Ion Imaging Of The Reaction Dynamics, Ronald Mutete, Damian Kokkin, Natan Fessahaye, Thomas R. Howell, Richard A. Loomis, Scott A. Reid Sep 2025

On The Chlorobenzene-Ammonia Cluster Reaction: Entrance Channel Dynamics, 2cr2pi Spectroscopy, And Ion Imaging Of The Reaction Dynamics, Ronald Mutete, Damian Kokkin, Natan Fessahaye, Thomas R. Howell, Richard A. Loomis, Scott A. Reid

Chemistry Faculty Research and Publications

Prior studies of halobenzene–ammonia complexes have shown that the nature of the cationic intermediate (i.e., Wheland-type vs ion-radical) may play a key role in determining the reaction products. To probe this link, we report here the reaction dynamics of the chlorobenzene-ammonia 1:1 complex (PhCl···NH3) using product ion imaging following two-color resonant two-photon ionization. A threshold value of 8.863 ± 0.008 eV was determined for the appearance of protonated aniline, which accompanies Cl atom loss and is the dominant product channel at energies near threshold. Scanning down to energies close to threshold, we find no evidence for a roaming …


Validation And Proposed Expansion Of The Data-Driven D Region Model, Kevin M. Watson Sep 2025

Validation And Proposed Expansion Of The Data-Driven D Region Model, Kevin M. Watson

Theses and Dissertations

Predicting ionosphere effects on radio wave propagation is critical for communications and over-the-horizon radar systems. The D region is challenging to model for several reasons, one of which is chemical complexity. Ion density changes during sunrise/sunset introduce substantial uncertainty in electron density profiles (EDPs). The Data Driven D Region (D3R) model solves electron densities through an ion chemistry model and assimilates relevant space weather inputs. This study evaluates D3R against the Faraday International Reference Ionosphere (FIRI) and measurements using Very Low Frequency (VLF) propagation paths. Space weather event impacts on D3R EDPs are evaluated during the disturbed period from 8-12 …


Cysteine Oxidation Of A Redox Hub Within Complex I Can Facilitate Electron Transport Chain Supercomplex Formation, Runtai Chen, Seyed Amirhossein Tabatabaei Dakhili, Rokas Gerulskis, Yuan Yuan Zhao, Steven Lockhart, Lusine Tonoyan, Arno G. Siraki, Guocheng Huang, Adam Kinnaird, Darren H. Freed, Shelley D. Minteer, Evangelos D. Michelakis, John R. Ussher Sep 2025

Cysteine Oxidation Of A Redox Hub Within Complex I Can Facilitate Electron Transport Chain Supercomplex Formation, Runtai Chen, Seyed Amirhossein Tabatabaei Dakhili, Rokas Gerulskis, Yuan Yuan Zhao, Steven Lockhart, Lusine Tonoyan, Arno G. Siraki, Guocheng Huang, Adam Kinnaird, Darren H. Freed, Shelley D. Minteer, Evangelos D. Michelakis, John R. Ussher

Chemistry Faculty Research & Creative Works

The mitochondrial electron transport chain (ETC) is a four complex unit that could be considered the most essential infrastructure within the mitochondria, as it primarily functions to generate the mitochondrial membrane potential (ΔΨm), which can then be utilized for ATP synthesis or heat production. Another important aspect of ETC function is the generation of mitochondrial reactive oxygen species (mtROS), which are essential physiologic signaling mediators that can be toxic to the cell if their levels become too high. Currently, it remains unresolved how a highly utilized and functioning ETC can sense excessive mtROS generation and adapt, to enhance ΔΨm. Here, …


Pine Fruit Activated Carbon Modified With Cuco2se4 For The Application In High-Performance Battery-Type Supercapacitor, Farshad Tavakoli, Ali A. Ensafi, Behzad Rezaei Sep 2025

Pine Fruit Activated Carbon Modified With Cuco2se4 For The Application In High-Performance Battery-Type Supercapacitor, Farshad Tavakoli, Ali A. Ensafi, Behzad Rezaei

Chemistry & Biochemistry Faculty Publications and Presentations

Biomass has attracted considerable interest in the field of energy storage because of its outstanding characteristics, such as superior charge transport ability, affordability, eco-friendly, structural versatility, and renewability. Moreover, biomass-derived activated carbons, combined with pseudocapacitive materials, have recently gained popularity as efficient electrochemical components for energy storage devices. In this study, activated carbon was prepared from pinecone flowers as the biomass precursor through a process involving alkaline treatment and pyrolytic carbonization in an inert gas environment. Subsequently, CuCo2Se4 nanoparticles (CCS) were synthesized on the Pine Fruit Activated Carbon (PFAC) surface via a hydrothermal method. CCS serves as a pseudocapacitive material …


Role Of Axial Ligation In The Conformational And Redox Properties Of Cytochromes, Morgan Elisabeth Reik Sep 2025

Role Of Axial Ligation In The Conformational And Redox Properties Of Cytochromes, Morgan Elisabeth Reik

Dartmouth College Ph.D Dissertations

Heme proteins are crucial for many biological processes including respiration, transport, and catalysis. As electron carriers containing redox active metal centers, their electron transfer (ET) properties are tuned by the protein environment, wherein the reduction potential can be influenced by factors such as heme solvent accessibility, charge, the presence of neighboring redox centers, as well as the identity of the axial ligand. The axial ligand in heme proteins is especially crucial for tuning the electronic properties of the metal center, as it affects the driving force of the reaction. However, the redox properties of heme proteins are further modulated by …


Synthesis Of Pillar[N]Arenes And Bridge-Functionalized Pillar[N]Arenes Via Cyclic And Acyclic Acetals, Babitha Machireddy Sep 2025

Synthesis Of Pillar[N]Arenes And Bridge-Functionalized Pillar[N]Arenes Via Cyclic And Acyclic Acetals, Babitha Machireddy

Graduate Theses and Dissertations

Pillar[n]arenes are macrocyclic compounds consisting of ‘n’ hydroquinone units linked by para-methylene bridges. Since their first report of facile synthesis 17 years ago, pillararenes have attracted significant interest due to their versatile functionality, electron-rich cavity, crystalline nature, and planar chirality. These unique properties have enabled a broad range of practical applications, including small molecule separation, formation of one-dimensional and two-dimensional channels, drug delivery systems, and enhanced emissive and fluorescent properties. The ease of synthesis of pillararenes has been one of the key factors in their widespread adoption and continued exploration in supramolecular chemistry and material science. Despite the efficiency and …


The Role Of Water In Peptide Behavior And Peptide-Based Water-Responsive Crystals, Janel Jannette Rivera Cancel Sep 2025

The Role Of Water In Peptide Behavior And Peptide-Based Water-Responsive Crystals, Janel Jannette Rivera Cancel

Dissertations, Theses, and Capstone Projects

Water plays a crucial role in shaping the behavior and function of biomolecules across the liquid, supercooled, and glassy states. This thesis presents a dual approach combining computational simulations and experimental investigations to explore the influence of water on biomolecular systems, particularly peptide-based materials. We employ molecular dynamics simulations to study the hydration-dependent structural dynamics of homopolymer peptides. Simulations were carried out across a range of temperatures and pressures to analyze changes in hydration and structural stability, shedding light on the behavior of peptides under supercooled and glassy conditions. These studies are especially relevant for understanding biomolecular stability in cryopreservation. …


Pd-Catalyzed Microwave Irradiated Cross-Coupling Of Carboxylic Acids And Amino Alcohols., Md Shahin Reza Sep 2025

Pd-Catalyzed Microwave Irradiated Cross-Coupling Of Carboxylic Acids And Amino Alcohols., Md Shahin Reza

Tennessee State University Alumni Theses and Dissertations

Amino esters are valuable pharmaceutical intermediates with anesthetic properties and applications as prodrugs. In this study, we have developed a new microwave-assisted method for the cross-coupling of aromatic carboxylic acids with amino alcohol using a palladium catalyst. This approach has enabled an efficient synthesis of amino esters, overcoming challenges such as side reactions and product separation.


Regioselective C-Allylation Of Indole With Potassium Allyltrifluoroborate In The Presence Of Pd-Catalyst, Milton Kumar Kundu Sep 2025

Regioselective C-Allylation Of Indole With Potassium Allyltrifluoroborate In The Presence Of Pd-Catalyst, Milton Kumar Kundu

Tennessee State University Alumni Theses and Dissertations

Indole is a versatile heterocyclic scaffold renowned for its wide range of pharmacological activities and strong potential as a successful drug candidate. These attributes continue to inspire researchers to explore indole derivatives as promising leads in drug development. In this project, we report the development of a cross-coupling reaction of indoles and potassium allyltrifluoroborate to the corresponding 3-allylindoles in the presence of PdCl2(dtbpf) and PdCl2(dppf)CH2Cl2 catalyst under microwave heating, offering a rapid, regioselective, and high-yielding synthetic route. This methodology provides a valuable platform for generating structurally diverse indole-based compounds, which could serve as promising leads for further pharmacological evaluation and …


Bodipy-Based Photocages For The Controlled Release Of Hydrogen Sulfide And Persulfides, Yanmei Li Aug 2025

Bodipy-Based Photocages For The Controlled Release Of Hydrogen Sulfide And Persulfides, Yanmei Li

Dissertations

Reactive sulfur species (RSS) such as hydrogen sulfide (H2S) and hydropersulfides (RSSH) are crucial mediators in a variety of physiological and pathological processes. Their regulatory roles span from maintaining cellular redox balance to influencing signaling pathways critical for homeostasis and stress responses. This dissertation investigates H2S and RSSH as biologically important molecules and explores the development of boron-dipyrromethene (BODIPY)-based photocages for its controlled, light-triggered release. Given H2S and RSSH's critical role in redox regulation and cellular protection, achieving spatiotemporal control over its delivery is essential for both therapeutic and research applications. BODIPY scaffolds offer favorable photophysical properties, including visible-light activation …


Development And Implementation Of Novel Mass Spectrometric Methods For Metabolism Studies In Drug Discoveries, Huifang Yao Aug 2025

Development And Implementation Of Novel Mass Spectrometric Methods For Metabolism Studies In Drug Discoveries, Huifang Yao

Dissertations

The field of drug discovery has evolved significantly over the past few decades, with a growing emphasis on understanding the metabolic pathways and biotransformation processes that influence the pharmacokinetics and pharmacodynamics of drug candidates. Novel mass spectrometric methods have emerged as powerful tools in this domain, facilitating the comprehensive analysis of metabolic profiles and enabling the identification of metabolites with implications for safety, efficacy, and overall drug development. However, challenges remain in quantifying metabolic flux—an essential aspect of understanding drug action—particularly due to the limitations of traditional isotope kinetic assays, which often involve lengthy sample preparation and the use of …


Low-Cost Cutaneous Protoporphyrin Ix (Ppix) Detection (Cpd) Device For Follow-Up Monitoring Of Patients After Photodynamic Therapy, Md Asaduzzaman Rasel Aug 2025

Low-Cost Cutaneous Protoporphyrin Ix (Ppix) Detection (Cpd) Device For Follow-Up Monitoring Of Patients After Photodynamic Therapy, Md Asaduzzaman Rasel

Graduate Masters Theses

Background: Photodynamic Therapy (PDT) utilizes specific wavelengths of light to activate photosensitizing chemical compounds, known as photosensitizers, which induce the generation of cytotoxic reactive oxygen species (ROS) for the targeted destruction of cancer cells. Among various photosensitizers for PDT, Protoporphyrin IX (PpIX) is widely employed in oncology and dermatology due to its natural in situ generation via the metabolic conversion of 5- aminolevulinic acid (ALA), a non-phototoxic prodrug. Systemic administration of ALA after 3-6 hr drug delay leads to peak PpIX accumulation in tissues, facilitating therapeutic and diagnostic applications. However, PpIX can persist in the skin for 24–48 hours post-treatment, …


Effect Of Seasonal Variability In Methane Emissions And Iron Redox Chemistry At Terrestrial-Aquatic Interfaces, Hermes C. Ruiz Aug 2025

Effect Of Seasonal Variability In Methane Emissions And Iron Redox Chemistry At Terrestrial-Aquatic Interfaces, Hermes C. Ruiz

Master's Theses

Methane (CH₄) emissions at terrestrial–aquatic interfaces (TAIs) are significant contributors to the global carbon budget, yet the mechanisms driving methanogenesis remain poorly understood. Limited data exist on how seasonal variations and redox processes influence CH₄ fluxes in these dynamic ecosystems. This study addressed two questions: (1) How are CH₄ fluxes in riverine floodplains and adjacent hillslopes impacted by seasonal variations? (2) What roles do metal redox processes (e.g., iron (Fe)) play in regulating methanogenesis?

In-situ CH₄ flux and solid-phase Fe speciation were quantified in East River, CO, under flooded and drained conditions. Groundwater chemistry, gas flux, and soil physical properties …


Molecular Dynamics Simulations Of Liposomes: Structure, Dynamics, And Applications, Ehsan Khodadadi, Ehsaneh Khodadadi, Parth Chaturvedi, Mahmoud Moradi Aug 2025

Molecular Dynamics Simulations Of Liposomes: Structure, Dynamics, And Applications, Ehsan Khodadadi, Ehsaneh Khodadadi, Parth Chaturvedi, Mahmoud Moradi

Chemistry & Biochemistry Faculty Publications and Presentations

Liposomes are nanoscale, spherical vesicles composed of phospholipid bilayers, typically ranging from 50 to 200 nm in diameter. Their unique ability to encapsulate both hydrophilic and hydrophobic molecules makes them powerful nanocarriers for drug delivery, diagnostics, and vaccine formulations. Several FDA-approved formulations such as Doxil (R) (Baxter Healthcare Corporation, Deerfield, IL, USA), AmBisome (R) (Gilead Sciences, Inc., Foster City, CA, USA), and Onivyde (R) (Ipsen Biopharmaceuticals, Inc., Basking Ridge, NJ, USA) highlight their clinical significance. This review provides a comprehensive synthesis of how molecular dynamics (MD) simulations, particularly coarse-grained (CG) and atomistic approaches, advance our understanding of liposomal membranes. We …


Effect Of Saccharin On Crystallization Behavior Of Electroless Cobalt Plating, Yu-Xin Luo, Jing-Jing Wang, Lu Wang, Zi-Yi Yan, Yi Ma, Xin Bo, Jing-Shuang Dang, Zeng-Lin Wang Aug 2025

Effect Of Saccharin On Crystallization Behavior Of Electroless Cobalt Plating, Yu-Xin Luo, Jing-Jing Wang, Lu Wang, Zi-Yi Yan, Yi Ma, Xin Bo, Jing-Shuang Dang, Zeng-Lin Wang

Journal of Electrochemistry

In the process of electroless cobalt plating, the saccharin additive can significantly change the surface morphology, texture orientation, and conductivity of the cobalt coating layer. When the amount of saccharin was 3 mg·L–1, the cobalt coating transformed from disordered large grains to a honeycomb structure, with a preferred orientation of (002) facet on hexagonal close-packed (HCP) cobalt crystals. The resistivity of the cobalt film decreased to 14.4 μΩ·cm, and further decreased to 10.7 μΩ·cm after the annealing treatment. When the concentration of saccharin was increased, the grain size was gradually refined and a “stone forest” structure was observed, …


Superhydrophilic Porous Coooh Nano-Architecture With Abundant Oxygen Vacancies For Enhanced Urea Electrooxidation At Ampere-Level Current Densities, Wen-Jing Lv, Xiao-Man Tang, Xue-Tong Wang, Wen-Cai Liu, Jian-Wen Zhu, Guo-Jing Wang, Yuan-Zhi Zhu Aug 2025

Superhydrophilic Porous Coooh Nano-Architecture With Abundant Oxygen Vacancies For Enhanced Urea Electrooxidation At Ampere-Level Current Densities, Wen-Jing Lv, Xiao-Man Tang, Xue-Tong Wang, Wen-Cai Liu, Jian-Wen Zhu, Guo-Jing Wang, Yuan-Zhi Zhu

Journal of Electrochemistry

The conversion of urea-containing wastewater into clean hydrogen energy has gained increasing attention. However, challenges remain, particularly with sluggish catalytic kinetics and limited long-term stability of urea oxidation reaction (UOR). Herein, we report the loosely porous CoOOH nano-architecture (CoOOH LPNAs) with hydrophilic surface and abundant oxygen vacancies (Ov) on carbon fiber paper (CFP) by electrochemical reconstruction of the CoP nanoneedles precursor. The resulting three-dimensional electrode exhibited an impressively low potential of 1.38 V at 1000 mA·cm−2 and excellent durability for UOR. Furthermore, when tested in an anion exchange membrane (AEM) electrolyzer, it required only 1.53 V at …


Structure Regulation Engineering For Biomass-Derived Carbon Anodes Enabling High-Rate Dual-Ion Batteries, Rui Zhou, Rui Liu, Yun-Nuo Li, Si-Jie Jiang, Tian-Tian Jing, Yan-Song Xu, Fei-Fei Cao Aug 2025

Structure Regulation Engineering For Biomass-Derived Carbon Anodes Enabling High-Rate Dual-Ion Batteries, Rui Zhou, Rui Liu, Yun-Nuo Li, Si-Jie Jiang, Tian-Tian Jing, Yan-Song Xu, Fei-Fei Cao

Journal of Electrochemistry

Dual-ion batteries (DIBs) usually use carbon-based materials as electrodes, showing advantages in high operating voltage, potential low cost, and environmental friendliness. Different from conventional “rocking chair” type secondary batteries, DIBs perform a unique working mechanism, which employ both cation and anion taking part in capacity contribution at an anode and a cathode, respectively, during electrochemical reactions. Graphite has been identified as a suitable cathode material for anion intercalation at high voltages (> 4.8 V) with fast reaction kinetics. However, the development of DIBs is being hindered by dynamic mismatch between a cathode and an anode due to sluggish Li+ …


Design And Optimization Of Anode Catalysts For Direct Ethanol Fuel Cells: Advances And Challenges In C-C Bond Activation And Selective Modulation Of The C1 Pathway, Kai-Chi Qin, Meng-Tian Huo, Yu Liang, Si-Yuan Zhu, Zi-Hao Xing, Jin-Fa Chang Aug 2025

Design And Optimization Of Anode Catalysts For Direct Ethanol Fuel Cells: Advances And Challenges In C-C Bond Activation And Selective Modulation Of The C1 Pathway, Kai-Chi Qin, Meng-Tian Huo, Yu Liang, Si-Yuan Zhu, Zi-Hao Xing, Jin-Fa Chang

Journal of Electrochemistry

Direct ethanol fuel cells (DEFCs) are a promising alternative to conventional energy sources, offering high energy density, environmental sustainability, and operational safety. Compared to methanol fuel cells, DEFCs exhibit lower toxicity and a more mature preparation process. Unlike hydrogen fuel cells, DEFCs provide superior storage and transport feasibility, as well as cost-effectiveness, significantly enhancing their commercial viability. However, the stable C–C bond in ethanol creates a high activation energy barrier, often resulting in incomplete electrooxidation. Current commercial platinum (Pt)- and palladium (Pd)-based catalysts demonstrate low C–C bond cleavage efficiency (


Anionic Azo Dyes: Wastewater Pollutants As Functionalizing Agents For Porous Polycarbonate Membranes Aiding In Water Decolorization, Alan Jarrett Messinger, Isabella S. Mays, Brennon Craigo, Jeffrey Joering, Sean P. Mcbride Aug 2025

Anionic Azo Dyes: Wastewater Pollutants As Functionalizing Agents For Porous Polycarbonate Membranes Aiding In Water Decolorization, Alan Jarrett Messinger, Isabella S. Mays, Brennon Craigo, Jeffrey Joering, Sean P. Mcbride

Physics Faculty Research

Efficient water decolorization techniques are vital for ensuring fresh water for future generations. Azo dyes are used heavily in the textile industry and are a challenge to remove from industrial wastewater. This research expands on recent innovative work where anionic azo dyes themselves were used to functionalize track-etched porous polycarbonate filtration membranes with decolorized water obtained as a byproduct. The objective of this research is to determine whether the observed dye rejection is dependent on the magnitude of the intrinsic charge of the dye molecule or on its structure, using two selectively chosen anionic azo dye series during functionalization. The …


Effects Of Ambient Temperature On Nox Emissions From Heavy-Duty Diesel Vehicles Measured In Utah, Amber L. Gurecki Allen, Darrell B. Sonntag, Gary A. Bishop Aug 2025

Effects Of Ambient Temperature On Nox Emissions From Heavy-Duty Diesel Vehicles Measured In Utah, Amber L. Gurecki Allen, Darrell B. Sonntag, Gary A. Bishop

Fuel Efficiency Automobile Test Publications

This study investigates the effects of ambient temperature on NOx (NO + NO2) emissions from model year 2011 and later heavy-duty (HD) diesel vehicles. Emission measurements were collected in Perry, Utah, using the Fuel Efficiency Automobile Test (FEAT) remote sensing device. Data were limited to model year 2011 and later to focus on vehicles likely equipped with selective catalytic reduction (SCR) systems, which control tailpipe NOx emissions and are shown to be temperature sensitive. HD diesel vehicles measured in the winter of 2020 had consistently higher NOx emissions than those measured in the summer of 2023, most significantly for vehicles …


Flash Communication: Visible-Light-Driven, Cobalt-Mediated Selective C–H Arylation Of 2,2′-Bipyridine, Xi Chen, Eric R. Allen, Mckenzie L. Stack, Zachary M. Garozzo, Dian Wang Aug 2025

Flash Communication: Visible-Light-Driven, Cobalt-Mediated Selective C–H Arylation Of 2,2′-Bipyridine, Xi Chen, Eric R. Allen, Mckenzie L. Stack, Zachary M. Garozzo, Dian Wang

Chemistry Faculty Research and Publications

Herein, we report a visible-light-driven, cobalt-mediated, highly selective C–H arylation method to afford aryl-2,2′-bipyridine, a widely used class of ancillary ligands in transition metal catalysis. This arylation reaction exhibits good-to-excellent C6 selectivity for a variety of aryl groups, allowing for isolation of the 6-isomer in its pure form. Mechanistic studies provided evidence for the generation of an aryl radical by the joint action of [Co(bpy)3] species and visible light, enabling arylation under mild conditions. Compared to previous work, this method employs cost-effective reagents and provides one-step, direct access from 2,2′-bipyridine to a broad range of electronically varied 6-aryl-2,2′-bipyridine …


Rising Costs Of Higher Education In United States And Student Debt, Mona Muzammil, Muzammil Arshad, Washain Muzammil Aug 2025

Rising Costs Of Higher Education In United States And Student Debt, Mona Muzammil, Muzammil Arshad, Washain Muzammil

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

100 years ago, college tuition at prestigious Ivy League colleges such as Harvard and Brown was about $130 per year. Even when adjusted for inflation, today's cost of higher education has increased dramatically to the point where a college education is shifting further out of reach for many Americans. This book explains the essential concepts in the debate regarding the staggering costs of higher education, supplying ten original essays by higher education policy experts, a lively historical narrative that provides context to current issues, and systematic guides to find additional sources of information on the subject.

Written from a historian's …


Effect Of Chalcogen-Phosphorus Substituents On Enediynes Undergoing The Bergman Cyclization, Marcos Hendler, Travis Greene, Dominic A. Siriani, Carol A. Parish Aug 2025

Effect Of Chalcogen-Phosphorus Substituents On Enediynes Undergoing The Bergman Cyclization, Marcos Hendler, Travis Greene, Dominic A. Siriani, Carol A. Parish

Chemistry Faculty Publications

We have theoretically characterized electrocyclizations of chalcogen-phosphorus-containing enediynes. We performed quantum calculations at the BS-(U)­CCSD/cc-pVDZ level to analyze the geometries and energetics of two different cyclization pathways, each consisting of the first three chalcogens (oxygen, sulfur, and selenium). The first pathway involved the cyclization of the chalcogen-phosphorus substituents followed by Bergman cyclization, while the second pathway proceeded via Bergman cyclization followed by chalcogen-phosphorus cyclization. To more accurately understand the energies of the diradicals involved in each pathway, we also performed spin-flip characterizations using UHF reference wave functions and the spin-flip formulation of the equation-of-motion coupled cluster theory with singles and …


Simulating Chemiluminescence Spectra Of Oh Radical Using Quantum Dynamical Simulations, Triet M. Cao Aug 2025

Simulating Chemiluminescence Spectra Of Oh Radical Using Quantum Dynamical Simulations, Triet M. Cao

Research from the Berry Summer Thesis Institute, 2025

Chemiluminescence is a phenomenon of light emission that occurs when molecules transition from an excited state to the ground state. This phenomenon is widely utilized in applications ranging from quantifying product yields in chemical reactions to biological imaging and atmospheric chemistry studies. It has also been used in many crucial applications in the scarce conditions of heat and electricity, such as light sources for astronomy discovery or deep-sea diving. A notable example of such reactions is combustion, where highly reactive hydroxyl radicals (OH) are products. These radicals exhibit a chemiluminescence spectrum because of the interaction between their ground state and …


Characterization Of L-Band Resonators And Relaxation Times Of Soₓ- Radicals At X-Band, Georgina Naa Odey Amassah Aug 2025

Characterization Of L-Band Resonators And Relaxation Times Of Soₓ- Radicals At X-Band, Georgina Naa Odey Amassah

Electronic Theses and Dissertations

Electron Paramagnetic Resonance (EPR) analysis requires resonators optimized for specific experimental challenges. Volume resonators enclose samples, while surface coil resonators allow imaging of larger subjects. For in vivo studies, L-band frequencies are commonly used because they offer a good balance between signal-to-noise ratio (S/N) and the ability to penetrate tissue. Rapid Scan (RS) EPR at L-band frequencies was chosen for my studies of resonators because of this balance but presents a challenge for sensitivity.

The spatial position dependence of signal intensity was evaluated for selected paramagnetic samples using 10 mm and 30 mm surface coils. The 10 mm coil, with …


Behavioral Neuroscience Of Drug Addiction And Mental Disorder, Mona Muzammil, Muzammil Arshad, Washain Muzammil Aug 2025

Behavioral Neuroscience Of Drug Addiction And Mental Disorder, Mona Muzammil, Muzammil Arshad, Washain Muzammil

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

This book explores the molecular, cellular, and neurocircuitry systems in the brain that are responsible for drug addiction. Common neurobiological elements are emphasized that provide novel insights into how the brain mediates the acute rewarding effects of drugs of abuse and how it changes during the transition from initial drug use to compulsive drug use and addiction. The book provides a detailed overview of the pathophysiology of the disease. The information provided will be useful for neuroscientists in the field of addiction, drug abuse treatment providers, and undergraduate and postgraduate students who are interested in learning the diverse effects of …


Co-Catalyst Modified Mn-Doped Semiconductor Hybrid Nanostructures For Enhanced Photocatalysis, Walker John Macswain Aug 2025

Co-Catalyst Modified Mn-Doped Semiconductor Hybrid Nanostructures For Enhanced Photocatalysis, Walker John Macswain

Dissertations - ALL

Semiconductor nanocrystals (NCs) are sought after for their applications in photocatalysis and photovoltaics and due to their impressive optical and electronic properties. In photocatalysis, an important green energy transformation is sunlight utilization to produce hydrogen gas via photocatalytic water splitting. However, the photocatalytic performance of pristine semiconductors is low due to their inherent fast charge recombination. The use of co-catalysts with semiconductor NCs leads to enhanced photocatalytic product generation; noble metal co-catalysts, such as Pt, Au, Ag, and Cu and noble-metal-free metal hydroxide co-catalysts on either chalcogenide CdS or perovskite CsPbX3 (X = Cl, Br) semiconductors were synthesized to study …


Designing A Data Collection And Visualization Toolkit For Scalable Tensor Algebra In Quantum Chemistry Applications, Epiya J. Ebiapia Aug 2025

Designing A Data Collection And Visualization Toolkit For Scalable Tensor Algebra In Quantum Chemistry Applications, Epiya J. Ebiapia

LSU Master's Theses

Large-scale quantum chemistry computations, such as those executed with the Tensor Algebra for Many-body Methods (TAMM) framework, require careful configuration of runtime parameters to achieve high performance and cost efficiency in high-performance computing (HPC) and cloud environments. Without effective performance analysis tools, researchers risk inefficient use of computational resources, leading to longer runtimes and higher costs.

To address this challenge, this thesis presents the design and implementation of a performance profiling and visualization toolkit for TAMM, developed as part of the DOE TEC4 project in collaboration with Pacific Northwest National Laboratory, Microsoft, and Louisiana State University. The toolkit collects detailed …