Chemistry Commons^™

Spectroscopy And Formation Of Lanthanum-Hydrocarbon Radicals Formed By C—H And C—C Bond Activation Of 1-Pentene And 2-Pentene, Wenjin Cao, Yuchen Zhang, Silver Nyambo, Dong-Sheng Yang

Chemistry Faculty Publications

La atom reactions with 1-pentene and 2-pentene are carried out in a laser-vaporization molecular beam source. The two reactions yield the same metal-hydrocarbon products from the dehydrogenation and carbon–carbon bond cleavage of the pentene molecules. The dehydrogenated species La(C₅H₈) is the major product, whereas the carbon–carbon bond cleaved species La(C₂H₂) and La(C₃H₄) are the minor ones. La(C₁₀H₁₈) is also observed and is presumably formed by La(C₅H₈) addition to a second pentene molecule. La(C₅H₈) and La(C_{2 …}

How To Run Molecular Dynamics Simulations On Electrospray Droplets And Gas Phase Proteins: Basic Guidelines And Selected Applications., Lars Konermann, Haidy Metwally, Robert G Mcallister, Vlad Popa

Chemistry Publications

The ability to transfer intact proteins and protein complexes into the gas phase by electrospray ionization (ESI) has opened up numerous mass spectrometry (MS)-based avenues for exploring biomolecular structure and function. However, many details regarding the ESI process and the properties of gaseous analyte ions are difficult to decipher when relying solely on experimental data. Molecular dynamics (MD) simulations can provide additional insights into the behavior of ESI droplets and protein ions. This review is geared primarily towards experimentalists who wish to adopt MD simulations as a complementary research tool. We touch on basic points such as force fields, the …

Identification Of Coliphages In The Aviary At Brookgreen Gardens And The Factors That Might Influence Coliphage Population Dynamics In This Cypress Swamp Environment, Olivia Shirley, Lisa Pieterse, Paul E. Richardson

Journal of the South Carolina Academy of Science

It has been understood that the presence of coliphages (bacteriophages specific for E. coli) in water is an indirect measurement of fecal contamination. Bacteriophages have been suggested to hold an important role in regulating the bacterial population. This pilot study analyzes the relationship between the presence of coliphages in the water in the aviary at Brookgreen Gardens and how environmental factors such as temperature, pH, and turbidity affect the presence of these viruses over the time period of three months (June 2017 through August 2017). Coliphages found in volary water sources were speculated to be deposited directly by birds that …

Conjugation Of Nanomaterials And Nematic Liquid Crystals For Futuristic Applications And Biosensors, Thomas George, Amit Choudhary, Guoqiang Li

Chemistry & Biochemistry Faculty Works

The established role of nematic liquid crystals (NLCs) in the recent rapid development of displays has motivated researchers to modulate the electro-optical properties of LCs. Furthermore, adding nanomaterials into NLCs has led to enhancements of the properties of NLCs, like reduced threshold of the operating voltage, variation in pretilt angle, reduced switching time, etc. These enhanced properties, due to interfacial dynamics, are enabling wider applications of NLCs and nanomaterials. The recent literature of nanomaterial-doped NLCs is rich with various kinds of nanomaterials in a variety of NLCs. The light has been focused on the most widely used and studied gold …

Investigation Of Vaporization Enthalpies And Vapor Pressures Of Organic Compounds By Correlation Gas Chromatography, Carissa Nelson

Dissertations

Thermodynamic properties of organic compounds are useful to scientists and manufacturers in many areas of research and technology. This work focuses on measuring and reporting these properties on materials of commercial, environmental and scientific interest. Vaporization enthalpies and vapor pressures of several organic compounds have been studied using correlation gas chromatography (CGC) and are reported here as well as in recent publications. The CGC method allows for the indirect measurement of these properties in instances where these materials are available only in mixtures or in very small amounts.

The qualities of these measurements for any chosen target are directly related …

Doxorubicin-Induced Elevated Oxidative Stress And Neurochemical Alterations In Brain And Cognitive Decline: Protection By Mesna And Insights Into Mechanisms Of Chemotherapy-Induced Cognitive Impairment ("Chemobrain"), Jeriel T. R. Keeney, Xiaojia Ren, Govind Warrier, Teresa Noel, David K. Powell, Jennifer M. Brelsfoard, Rukhsana Sultana, Kathryn E. Saatman, Daret K. St. Clair, D. Allan Butterfield

Chemistry Faculty Publications

Chemotherapy-induced cognitive impairment (CICI) is now widely recognized as a real and too common complication of cancer chemotherapy experienced by an ever-growing number of cancer survivors. Previously, we reported that doxorubicin (Dox), a prototypical reactive oxygen species (ROS)-producing anti-cancer drug, results in oxidation of plasma proteins, including apolipoprotein A-I (ApoA-I) leading to tumor necrosis factor-alpha (TNF-α)-mediated oxidative stress in plasma and brain. We also reported that co-administration of the antioxidant drug, 2-mercaptoethane sulfonate sodium (MESNA), prevents Dox-induced protein oxidation and subsequent TNF-α elevation in plasma. In this study, we measured oxidative stress in both brain and plasma of Dox-treated mice …

An Investigation Of The Order Of Applying An Emollient With A Topical Steroid In The Treatment Of Atopic Dermatitis, Andrea Conner, Ashlee Tietje

Journal of the South Carolina Academy of Science

In 2007, the prevalence of Atopic Dermatitis had increased two to three-fold within the last three decades and affected 15-20% of young children (Buys, 2007). Current treatment includes the use of both steroid and emollient creams. Current suggestions for the order of application are contradictory. This study aims to examine the role of the order of application of treatments for Atopic Dermatitis (AD). Hairless mice (SKH-1) were induced to a mild AD flare-up using 2,4-dinitrochlorobenzene (DNCB) and treated with either 1% hydrocortisone (Maximum Strength Cortizone 10 cream) alone, 1% hydrocortisone followed by Cetaphil (emollient), or Cetaphil followed by 1% hydrocortisone. …

Investigating The Lytic Staphylococcus Aureus Bacteriophage Reservoir Amongst A South Carolina University Population: Discovery, Characterization, And Identification Of A Potential Bacteriophage Treatment For Methicillin-Resistant Staphylococcus Aureus, Lisa Pieterse, Amy Powers, Derek Pride, Lisha Van Onselen, Giovanna E. Leone, Paul E. Richardson

Journal of the South Carolina Academy of Science

Bacteriophages are viruses that only infect bacterial cells and can be used to treat antibiotic resistant bacterial infections. This study focused on the isolation and characterization of bacteriophages lytic to Staphylococcus aureus at Coastal Carolina University (CCU) in Conway, South Carolina, as a means to isolate bacteriophages that can potentially be used to treat methicillin-resistant Staphylococcus aureus (MRSA), an antibiotic-resistant S. aureus variant. From 2014 to 2018, collection of ear and nose samples from 225 randomly selected CCU volunteers was conducted. Filter sterilization, amplification, microbial tests, and PCR analyses were performed in order to identify and characterize bacteriophages. Coliphage populations …

Cross Photoreaction Of Glyoxylic And Pyruvic Acids In Model Aqueous Aerosol, Sha-Sha Xia, Alexis J. Eugene, Marcelo I. Guzman

Chemistry Faculty Publications

Aerosols of variable composition, size, and shape are associated with public health concerns as well as with light-particle interactions that play a role in the energy balance of the atmosphere. Photochemical reactions of 2-oxocarboxylic acids in the aqueous phase are now known to contribute to the total secondary organic aerosol (SOA) budget. This work explores the cross reaction of glyoxylic acid (GA) and pyruvic acid (PA) in water, the two most abundant 2-oxocarboxylic acids in the atmosphere, under solar irradiation and dark thermal aging steps. During irradiation, PA and GA are excited and initiate proton-coupled electron transfer or hydrogen abstraction …

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

Regulating Mirna Biogenesis By Small Molecules, Hao Yan

Chemistry and Chemical Biology ETDs

MiRNAs are key cellular regulators and their dysregulation is associated with many human diseases. The development of miRNA inhibitors has significant implications for the therapy of diseases associated with aberrant miRNA expression. It also provides chemical tools for studying miRNA function. This dissertation focuses on the development of small-molecule based miRNA inhibitors targeting miRNA biogenesis.

The dissertation consists of four chapters. In Chapter 1, the biogenesis of miRNA was first introduced, followed by the explanation of miRNA function in health and disease. Then the approaches used for regulating miRNA were reviewed. Finally, the difficulties with miRNA regulation were summarized.

One …

Comparative Strengths Of Tetrel, Pnicogen, Chalcogen, And Halogen Bonds And Contributing Factors, Wenbo Dong, Qingzhong Li, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Ab initio calculations are employed to assess the relative strengths of various noncovalent bonds. Tetrel, pnicogen, chalcogen, and halogen atoms are represented by third-row atoms Ge, As, Se, and Br, respectively. Each atom was placed in a series of molecular bonding situations, beginning with all H atoms, then progressing to methyl substitutions, and F substituents placed in various locations around the central atom. Each Lewis acid was allowed to engage in a complex with NH3 as a common nucleophile, and the strength and other aspects of the dimer were assessed. In the context of fully hydrogenated acids, the strengths of …

Catalytic Functionalization Of Organoaluminum Reagents And Olefins By Cross-Coupling With Copper And Nickel, Bijay Shrestha

Chemistry and Chemical Biology ETDs

This thesis is divided into two parts. The first part focuses on the Cu-catalyzed cross-coupling of organoaluminum reagents with organohalides. One of the most powerful tools for the construction of C-C bonds is cross-coupling. But, this reaction is predominantly catalyzed by Pd, a rare and expensive transition metal, which inevitably makes the process unsustainable in the long-term. Furthermore, Pd-catalyzed cross-coupling also shows low tolerance for alkyl and heteroaryl substrates because of β-hydride elimination and catalyst deactivation, respectively. Although these issues remain largely solved by using sterically hindered and electron-rich ligands, however making these types of ligands is synthetically challenging and …

Laser-Induced Fluorescence Detection Of The Elusive Sicf Free Radical, Gretchen Rothschopf, Tony C. Smith, Dennis J. Clouthier

Chemistry Faculty Publications

The SiCF free radical has been spectroscopically identified for the first time. The radical was produced in an electric discharge jet using CF₃Si(CH₃)₃ or CF₃SiH₃ vapor in high pressure argon as the precursor. The laser-induced fluorescence spectrum of the à ²Σ⁺ − X̃ ²Π band system in the 610 − 550 nm region was recorded and the ²Π_3/2 spin component of the 0—0 band was studied at high resolution. Rotational analysis gave the B values for the combining states, and by fixing the CF bond lengths at …

Molecular Actuators In Action: Electron-Transfer-Induced Conformation Transformation In Cofacially Arrayed Polyfluorenes, Denan Wang, Marat R. Talipov, Maxim Vadimovich Ivanov, Saber Mirzaei, Sergey V. Lindeman, Sheng Cai, Rajendra Rathore, Scott A. Reid

Chemistry Faculty Research and Publications

There is much current interest in the design of molecular actuators, which undergo reversible, controlled motion in response to an external stimulus (light, heat, oxidation, etc.). Here we describe the design and synthesis of a series of cofacially arrayed polyfluorenes (^MeFnHm) with varied end-capping groups, which undergo redox-controlled electromechanical actuation. Such cofacially arrayed polyfluorenes are a model molecular scaffold to investigate fundamental processes of charge and energy transfer across a π-stacked assembly, and we show with the aid of NMR and optical spectroscopies, X-ray crystallography and DFT calculations that in the neutral state the …

Building Soft Nanomachines From Polydiacetylene Liposomes, Timothy W. Hanks

Journal of the South Carolina Academy of Science

No abstract provided.

Moving Beyond Alpha: A Primer On Alternative Sources Of Single-Administration Reliability Evidence For Quantitative Chemistry Education Research, Regis Komperda, Thomas C. Pentecost, Jack Barbera

Chemistry Faculty Publications and Presentations

This methodological paper examines current conceptions of reliability in chemistry education research (CER) and provides recommendations for moving beyond the current reliance on reporting coefficient alpha (α) as reliability evidence without regard to its appropriateness for the research context. To help foster a better understanding of reliability and the assumptions that underlie reliability coefficients, reliability is first described from a conceptual framework, drawing on examples from measurement in the physical sciences; then classical test theory is used to frame a discussion of how reliability evidence for psychometric measurements is commonly examined in CER, primarily in the form of single-administration reliability …

Nmr Structural Investigation Of Chlamydial Protein Complex And Lysine Glycomimetic For Drug Design, Abigael Chebichiy Songok

LSU Doctoral Dissertations

Research and design of drugs for treatment against microbial infections require the study of pathogenic proteins involved during infection and replication. Drugs can be designed to interfere with the interaction network of these pathogenic proteins and inhibit the infection process. Determination of the structure and ligands of the target proteins in microbes is essential for designing mechanistic-based drugs. Two Chlamydia proteins involved in host cell invasion were investigated in this study. The goal is to identify amino acids involved at the binding interface of Chlamydia chaperon proteins Scc1 and Scc4 by solution NMR spectroscopy. This information will give a lead …

High-And Low-Temperature Pyrolysis Profiles Describe Volatile Organic Compound Emissions From Western Us Wildfire Fuels, Kanako Sekimoto, Abigail R. Koss, Jessica B. Gilman, Vanessa Selimovic, Matthew M. Coggon, Kyle J. Zarzana, Bin Yuan, Brian M. Lerner, Steven S. Brown, Carsten Warneke, Robert J. Yokelson, James M. Roberts, Joost De Gouw

Chemistry and Biochemistry Faculty Publications

Biomass burning is a large source of volatile organic compounds (VOCs) and many other trace species to the atmosphere, which can act as precursors to secondary pollutants such as ozone and fine particles. Measurements performed with a proton-transfer-reaction time-of-flight mass spectrometer during the FIREX 2016 laboratory intensive were analyzed with positive matrix factorization (PMF), in order to understand the instantaneous variability in VOC emissions from biomass burning, and to simplify the description of these types of emissions. Despite the complexity and variability of emissions, we found that a solution including just two emission profiles, which are mass spectral representations of …

Steric Control Of The Rate-Limiting Step Of Udp-Galactopyranose Mutase, Gustavo Pierdominici-Sottile, Rodrigo Cossio-Pérez, Isabel Da Fonseca, Karina Kizjakina, John J. Tanner, Pablo Sobrado

Chemistry Faculty Research & Creative Works

Galactose is an abundant monosaccharide found exclusively in mammals as galactopyranose (Galp), the six-membered ring form of this sugar. In contrast, galactose appears in many pathogenic microorganisms as the five-membered ring form, galactofuranose (Galf). Galf biosynthesis begins with the conversion of UDP-Galp to UDP-Galf catalyzed by the flavoenzyme UDP-galactopyranose mutase (UGM). Because UGM is essential for the survival and proliferation of several pathogens, there is interest in understanding the catalytic mechanism to aid inhibitor development. Herein, we have used kinetic measurements and molecular dynamics simulations to explore the features of UGM that control the rate-limiting step (RLS). We show that …

A Series Of 4- And 5-Coordinate Ni(Ii) Complexes: Synthesis, Characterization, Spectroscopic, And Dft Studies, Jack Ghannam, Talal Al Assil, Trey C. Pankratz, Richard L. Lord, Matthias Zeller, Wei-Tsung Lee

Chemistry: Faculty Publications and Other Works

A series of four- and five-coordinate Ni(II) complexes Cz^tBu(Pyr^iPr)₂NiX (1–3 and 1·THF–3·THF), where X = Cl, Br, and I, were synthesized and fully characterized by NMR and UV–vis spectroscopy, X-ray crystallography, cyclic voltammetry, and density functional theory calculations. The solid-state structures of 1–3 reveal rare examples of seesaw Ni(II) complexes. In solution, 1–3 bind reversibly to a THF molecule to form five-coordinate adducts. The electronic transitions in the visible region (630–680 nm), attributed to LMCT bands, for 1 → 3 exhibit a …

Interrogation Of Protein Function With Peptidomimetics, Olapeju Bolarinwa

USF Tampa Graduate Theses and Dissertations

Proteins can be described as the “machineries” responsible for almost all tasks in the levels of organizational complexity in multi-cellular organisms namely: the cells, tissues, organs and systems. Any disorder in the function of a protein at any of these levels could result in disease, and a study of protein function is critical to understanding the pathological features of the disease at the molecular level. A quick glance at these abundantly present proteins reveals two striking features: large diversity of biological function, and the variations in structural complexity, which varies from simple random coils, to turns and helices, and on …

Covalency Is Frustrating: La2sn2o7 And The Nature Of Bonding In Pyrochlores Under High Pressure–Temperature Conditions, Christian Childs, Keith V. Lawler, Andrew L. Hector, Sylvain Petitgirard, Ori Noked, Jesse S. Smith, Dominik Daisenberger, Lucile Bezacier, Marek Jura, Chris J. Pickard, Ashkan Salamat

Chemistry and Biochemistry Faculty Research

Natural specimens of the pyrochlore (A2B2O7) compounds have been found to retain foreign actinide impurities within their parent framework, undergoing metamictization to a fully amorphous state. The response to radionuclide decay identifies pyrochlore systems with having high radiation tolerance and tailored use in radioactive waste applications and radionuclide sequestration. High pressure is a powerful pathway to high density states and amorphization with parallels to radiation-induced processes. Here, La2Sn2O7 is evaluated under extreme conditions via the combination of laser heating in a diamond anvil cell with X-ray diffraction and Raman spectroscopy. The measurements are supported by ab initio random structure searching …

Development Of Mof@Polymer Composite Materials Through Bottom-Up Self-Assembly Techniques, Roberto Christian Arbulu

Chemistry and Chemical Biology ETDs

MOF-based mixed matrix membranes (MMMs) are a promising new class of MOF/polymer composite materials. Currently, fabrication of MMMs is based on top-down methods with limited control over MOF positioning, integration, or morphology. This work focuses on the growth of well-defined one-dimensional (1-D) MOF nanostructures within the pores of a nanoporous polymer template, either commercially available or through the self-assembly of block co-polymers having tailor-designed surface functionalities. Studies were conducted using zeolitic imidazole framework-8 (ZIF-8) and polycarbonate track etched (PCTE) membranes, which demonstrated the feasibility of the outlined approach, and revealed the formation of distinct super- and nanostructures with controlled morphologies …

Development Of Chemistry Activities For Local Outreach In Stem, Emily Knight

Chemistry & Biochemistry Student Projects

Introduction: This research project was started because of an increase in outreach opportunities for the Department of Chemistry and Biochemistry. For similar opportunities, we now have bins of content that are simple to use, encouraging more students to participate in volunteer research.

Purpose: to find, modify, and/or create grade-level appropriate labs and demonstration activities for 5th-8th graders, with a specific focus on activities hat involve easily available components. These activities are intended to be used for outreach to local schools by chemistry student volunteers and released online to act as a resource for teachers.

Educational Resources: Polymers, Emily Knight

Chemistry & Biochemistry Student Projects

The document is meant to act as a resource for elementary through middle school teachers, featuring a science activity connected to Indiana state standards with grade-appropriate science connections aimed toward 5th, 6th, 7th, and 8th grade.

This document contains 3 polymer-based activities demonstrating different properties of polymers - the physical characteristics, possible absorbency, and elasticity. These activities can be abbreviated and used in rotating stations, planned over multiple days, or you can pick on that fits best with the classroom environment.

Educational Resources: Ionic Matching, Emily Knight

Chemistry & Biochemistry Student Projects

The document is meant to act as a resource for elementary through middle school teachers, featuring a science activity connected to Indiana state standards with grade-appropriate science connections aimed toward 5th, 6th, 7th, and 8th grade.

The entire point of this piece is simply to introduce balancing charges in ionic compounds. This is a simpler method to get students thinking about the idea, which also makes it suitable for pre-high school students. It gives a visual representation of how charges balance and cow cations pair with anions. At this level, it is very similar to least common denominator calculations.

Educational Resources: Homemade Fluorometer, Emily Knight

Chemistry & Biochemistry Student Projects

The document is meant to act as a resource for elementary through middle school teachers, featuring a science activity connected to Indiana state standards with grade-appropriate science connections aimed toward 5th, 6th, 7th, and 8th grade.

Educational Resources: Exchange Rates And Unit Conversion, Emily Knight

Chemistry & Biochemistry Student Projects

The document is meant to act as a resource for elementary through middle school teachers, featuring a science activity connected to Indiana state standards with grade-appropriate science connections aimed toward 5th, 6th, 7th, and 8th grade.

Students might have experience in 3rd-6th grade with converting basic ideas such as volume and measurements. This is intended to expand that idea and introduce the mole. It's also a general interactive conversion/exchange activity. All items in here are just based on what we had available and convenient, so feel free to swap out items such as rubber stoppers with something more easily available …

Educational Resources: Curie Point Engine, Emily Knight

Chemistry & Biochemistry Student Projects

The document is meant to act as a resource for elementary through middle school teachers, featuring a science activity connected to Indiana state standards with grade-appropriate science connections aimed toward 5th, 6th, 7th, and 8th grade.

The Curie point of a metal is the temperature at which it loses its magnetic characteristics. Heat can cause magnets to stop being magnetic, which is why heating up magnets is not advised. The engine works because the Curie point of nickel is 354 degrees Celsius, a temperature that can be reached with a simple candle flame. Included are instructions about how to build …