Chemistry Commons^™

Analysis Of Oxidation Of Carbon Monoxide On Rh (110), Razan Tanbour

Senior Honors Theses and Projects

81% of all rhodium (Rh) is used in automobile catalytic converters. Consequently, researchers have dedicated a lot of effort into understanding the behavior of nonmetal oxides on a Rh surface. Using a computer simulation program, we have studied the absorption and oxidation of carbon monoxide (CO) on a terraced Rh surface (lattice) with a width of three and a height of 10000 using a mechanism that describes the behavior at low temperatures. Varying the reaction activation energies (rate constants), and the mobility of the CO, led to changes in the surface coverages of oxygen and CO. Specifically, increasing the activation …

A Comprehensive Analysis Of Aromatic-Proton Mediated Hydrogen Bonds, Mona S. Alshamrani

Electronic Theses and Dissertations

Hydrogen bonds play critical role in folding, structure and recognition of biological macromolecules (e.g., proteins, RNA, DNA). In addition to classical hydrogen bonds (e.g., ─OH---O=, ─OH---O─, ─NH---O─ etc.), structural analysis of protein and nucleic acids, almost a decade ago, showed that hydrogen bonds (e.g., CH---O) with hydrogen atoms on aliphatic carbon atoms (hereafter, aliphatic-protons) also play very important role in the structure and function of biomolecules. Even though, protons of aromatic ring systems (hereafter, aromatic-protons) are more polar than the aliphatic-protons, systematic analysis of hydrogen bonds of aromatic-protons have not been carried out. Therefore, I carried out a systematic analysis …

Perspectives On Chemical Oceanography In The 21st Century: Participants Of The Come Aboard Meeting Examine Aspects Of The Field In The Context Of 40 Years Of Disco, Andrea J. Fassbender, Hilary I. Palevsky, Todd R. Martz, Anitra E. Ingalls, Martha Gledhill, Sarah E. Fawcett, Jay A. Brandes, Lihini I. Aluwihare, The Participants Of Come Aboard, Disco Xxv

OES Faculty Publications

The questions that chemical oceanographers prioritize over the coming decades, and the methods we use to address these questions, will define our field's contribution to 21st century science. In recognition of this, the U.S. National Science Foundation and National Oceanic and Atmospheric Administration galvanized a community effort (the Chemical Oceanography MEeting: A BOttom-up Approach to Research Directions, or COME ABOARD) to synthesize bottom-up perspectives on selected areas of research in Chemical Oceanography. Representing only a small subset of the community, COME ABOARD participants did not attempt to identify targeted research directions for the field. Instead, we focused on how best …

Differentiation Of Potential False Positives From Human Saliva Using Raman Spectroscopy For Forensic Purposes, Selina Casadei

Legacy Theses & Dissertations (2009 - 2024)

Traces of body fluids can be found at a crime scene. Being able to identify and differentiate the body fluids while preserving DNA is fundamentally important for forensic applications. Saliva is an important body fluid that can be found on bite marks, cigarette butts, and more, being an excellent source for DNA extraction. Current tests for saliva and other body fluids are destructive and body fluid specific, and are prone to false positives. Our laboratory has developed a universal method for identification of all main body fluids; saliva, semen, sweat, peripheral blood, and vaginal fluid, using Raman spectroscopy combined with …

Synthesis Of 5-Methyl-3-Phenyl-1,3,4-Oxadiazol-2(3h)-One Derivatives By Electrophilic Aromatic Substitution, Amanda Solis Conde

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An important research element in the Turnbull laboratory has been the one-pot synthesis of 5-methyl-3-phenyl-1,3,4-oxadiazol-2(3H)-one from sydnone. The present study reexamined the reaction of 5-methyl-3-phenyl-1,3,4-oxadiazol-2(3H)-one with electrophiles and optimized methods for synthesis of oxadiazolinone derivatives. Further the oxadiazolinone derivatives were reacted with electrophiles to better comprehend the donating ability of the oxadiazolinone ring system in general with the expectation that the oxadiazolinone ring system is a slightly donating system. Additionally, when the structure assignment of the oxadiazolinone derivative was ambiguous, the corresponding oxadiazolinone or it’s isomer was synthesized from the appropriate sydnone to validate or refute the suggested structure. The …

Chem 236-001: Physical Chemistry For Chemical Engineers, Alisa Krishtal

Chemistry, Environmental and Forensic Science Syllabi

No abstract provided.

Determination Of The Oxidative Capacity Of Soot Toward Gsh And Characterization Of Soot Physicochemical Properties, Kaylee Troth

All Master's Theses

Fine atmospheric particulate matter (PM_2.5) emitted during the combustion of fossil and biomass fuels is known to adversely affect human health. While the underlying mechanisms are thought to be driven by the generation of reactive oxygen species (ROS), specific particle characteristics responsible for this detrimental effect are not well understood. In this research, the quantitative determination of the biologically relevant antioxidant, glutathione (GSH), was optimized for use as an indicator of oxidative stress to shed light on relevant particle characteristics. This was accomplished via fluorescent spectroscopy for GSH determination by way of reaction with o-phthalaldehyde (OPA), a …

Surface Oxygenation Of Biochar Through Ozonization For Dramatically Enhancing Cation Exchange Capacity, Matthew D. Huff, Sarah Marshall, Haitham A. Saeed, James Weifu Lee

Chemistry & Biochemistry Faculty Publications

Background

Biochar cation exchange capacity (CEC) is a key property that is central to biochar environmental applications including the retention of soil nutrients in soil amendment and removal of certain pollutants in water-filtration applications.

Results

This study reports an innovative biochar-ozonization process that dramatically increases the CEC value of biochars by a factor of 2. The ozonized biochars also show great improvement on adsorption of methylene blue by as much as a factor of about 5. In this study, biochar samples treated with and without ozone were analyzed by means of pH and CEC assays, water field capacity measurement, elemental …

Stratospheric Ozone And Hcl Trends (2000-2016): How Significant Is Recent Growth In Chlorinated Very Short-Lived Substances, Ryan Hossaini, Martyn Chipperfield, Peter Bernath, Anton Fernando, Sandip Dhomse, Wuhu Feng

Chemistry & Biochemistry Faculty Publications

[Introduction] Chlorinated very short-lived substances (VSLS), such as dichloromethane (CH₂CL₂), chloroform (CHCl₃₎ and perchloroethylene (C₂Cl₄) constitute a small, but growing source of stratospheric chlorine (e.g. WMO, 2014). High-altitude aircraft observations provide some constraint on the stratospheric source gas injection of chlorine from these compounds, though product gas injection - from VSLS-derived phosgene and HCl produced in the troposphere - is uncertain. Furthermore, in addition to an overall paucity of atmospheric VSLS observations, the impact of VSLS growth on stratospheric composition trends in the recent past (e.g. ozone, HCl) remains poorly constrained.

Structure-Property Relationships Of N-Heterocycle Functionalized Triphenylphosphine Oxide-Based Poly (Arylene Ether)S, Luke Meyer

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The synthesis of N-heterocycle functionalized triphenylphosphine oxide based PAEs, utilizing 3,5 difluorinated diphenyl sulfone systems was achieved. 3’-Iodo 3,5-difluorodiphenylsulfone was subjected to copper and palladium catalyzed coupling reactions with carbazole, phenothiazine, and indole. The syntheses of 3’-(9-carbazole) 3,5-difluorodiphenylsulfone, 3’-(9-phenothiazine) 3,5-difluorodiphenylsulfone, and 3’-(9-indole) 3,5-difluorodiphenylsulfone were successfully carried out. Copolymers with 4,4’ difluorotriphenylphosphine oxide, as well as 4,4’ dihydroxydiphenyl ether (DPE), as the nucleophilic partner, were prepared via standard nucleophilic aromatic substitution (NAS) polycondensataion reactions. Incorporation of the monomers containing N-heterocycle units was determined by NMR spectroscopy. All polymers displayed sufficient molecular weights (Mn) to allow for films to be cast from …

Structure-Property Relationships In Paes Prepared From 2-(2,4-Difluorophenyl)Benzoxazole Derivatives, Amy Slaybaugh

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The synthesis of N-heterocycle functionalized poly(arylene ether)s, derived from 2-(2,4-difluorophenyl)benzoxazole, was explored. The platform monomer, 2-(2,4-difluorophenyl)benzoxazole (3), was prepared in one-step and characterized using NMR spectroscopy and elemental analysis. The “pre” approach involved introducing a carbazole moiety, using a copper catalyzed C-N coupling reaction, while the “post” approach required conversion of monomer 3 to the corresponding poly(arylene ether)s (PAE)s first, then performing the C-N coupling reaction. Both “pre” and “post” approaches utilized bisphenol-A (BPA) and 4,4’-difluorophenylsulfone (DPS) as comonomers as well as 4,4’-dihydroxydiphenyl ether (DPE) and 4,4’difluorotriphenylphosphine oxide (dfTPPO). All of the materials had sufficient molecular weights (Mn) to allow …

The Great Potential Of Redox Active Ligands: Applications In Cancer Research And Redox Active Catalysis, Meredith Miles

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Metal N-heterocyclic carbene (NHC) complexes have recently gained much popularity due to their tunable, steric, and electronic properties. Applications for such versatile molecules include organocatalysis, olefin metathesis, sundry cyclization reactions, and materials chemistry. Redox active NHCs are of special interest due to their ability to alter the electronic properties of the metal centers they are ligated to. In the first chapter, Au(I)-NHC complexes were synthesized and tested for biological activity in human cancer cell lines. Increasing reactive oxygen species (ROS) in cellular systems has proven to be a successful pathway for treating cancer. The redox active group in this case …

Quantum Chemical Studies Of Noncovalent Interactions And Multicenter Bonds Utilizing Local Vibrational Modes, Vytor Oliveira

Chemistry Theses and Dissertations

Noncovalent interactions play an important role for the design of novel drugs, better catalysts, synthesis of complex supramolecular structures, and so on. To develop new materials, a well-founded knowledge of how to control the strength of these interactions is desirable. Despite the many investigations done so far, a quantitative assessment of the intrinsic strength of most types of noncovalent interactions is still missing. Recently and for the first time, the Konkoli-Cremer local modes analysis was successfully used to probe the intrinsic strength of hydrogen and pnicogen bonds. We extended these investigations to more than 300 halogen and chalcogen bonds. A …

Chemistry Department Newsletter 2017, Ken Overway

Chemistry Department Newsletters

This document contains a summary of news and events from the chemistry department from the 2016-2017 academic year.

The Periodical Fall 2017, Southern Adventist University

the Periodical – Chemistry Department Newsletter

Volume 5, issue 1 of the Periodical includes articles about new assistant professor Nuvia Saucedo, student missions in Peru, forensic chemistry summer camp, and a pictorial listing of December 2017 graduates.

Chemistry And Biochemistry News, Georgia Southern University

Biochemistry, Chemistry & Physics: News & Publications (2012-2023)

• Chemistry Faculty Win Excellence Awards

Multi-Scale Assembly Methodologies Of Poly(3-Hexylthiophene) Derivative Systems For Enhanced Optoelectronic Anisotropy, David William Bilger

Master's Theses

Conjugated polymers represent a class of semi-conducting materials with numerous applications in optoelectronic devices, including organic light-emitting diodes, field-effect transistors, and photovoltaics. Because of the numerous advantages of macromolecular systems, including solution processing and mechanical flexibility, conjugated polymers have become a burgeoning field of research with the hopes of producing cost-effective solution-based electronics. Importantly, optoelectronic device performance is heavily influenced by conjugated polymer backbone orientation and overall thin film morphology. As such, the processing conditions of these systems are important to the construction of high- performance optoelectronics. Polythiophenes are model conjugated polymers that have been studied extensively in halogenated organic …

Chemistry And Biochemistry News, Georgia Southern University

Biochemistry, Chemistry & Physics: News & Publications (2012-2023)

• Chemistry Honors Day

Cadmium Chloride Dimensionality Changes From Ortho-Substituted Anilines, Stephanie Cernicek

Dissertations

Inorganic-organic hybrid metal halide materials have been of great interest recently due to the useful properties offered by such a combination. The inorganic portions usually consisting of MX₆^2- subunits, (M = Pb, Sn, Cd, Cu; X = Cl, Br, I) most often form 2-D perovskite layers where the metals are bridged by corner sharing halides. The organic portion, usually consisting of primary amines or anilines provides a template for the inorganic framework and in some cases, dictates the dimensionality (2-D, 1-D, 0-D) of the network. These materials have various applications in host-guest chemistry catalysis, and gas storage, or …

Principles Of Chemistry I Lab (Jupyter), Tatiana Krivosheev, Caroline Sheppard, Patricia Todebush, Bram Boroson, Justin Mays

Chemistry Ancillary Materials

This collection of open laboratory materials for Principles of Chemistry I was created under a Round Four ALG Textbook Transformation Grant. These materials require the open source Jupyter application.

Affordable Learning Georgia Grants Collections are intended to provide faculty with the frameworks to quickly implement or revise the same materials as a Textbook Transformation Grants team, along with the aims and lessons learned from project teams during the implementation process.

Principles Of Chemistry I Lab (Clayton), Tatiana Krivosheev, Caroline Sheppard, Patricia Todebush, Bram Boroson, Justin Mays

Chemistry Grants Collections

This Grants Collection for Principles of Chemistry I was created under a Round Four ALG Textbook Transformation Grant.

Affordable Learning Georgia Grants Collections are intended to provide faculty with the frameworks to quickly implement or revise the same materials as a Textbook Transformation Grants team, along with the aims and lessons learned from project teams during the implementation process.

Documents are in .pdf format, with a separate .docx (Word) version available for download. Each collection contains the following materials:

• Linked Syllabus
• Initial Proposal
• Final Report

Principles Of Chemistry Ii Lab (Clayton), Tatiana Krivosheev, Caroline Sheppard, Patricia Todebush, Bram Boroson, Justin Mays

Chemistry Grants Collections

This Grants Collection for Principles of Chemistry II was created under a Round Four ALG Textbook Transformation Grant.

Affordable Learning Georgia Grants Collections are intended to provide faculty with the frameworks to quickly implement or revise the same materials as a Textbook Transformation Grants team, along with the aims and lessons learned from project teams during the implementation process.

Documents are in .pdf format, with a separate .docx (Word) version available for download. Each collection contains the following materials:

• Linked Syllabus
• Initial Proposal
• Final Report

Surface Mutation Thr34his Facilitates Purification Of Haemophilus Influenza Carbonic Anhydrase Via Metal Affinity Chromatography, Caroline Foley, Dr. Kathleen Cornely

Chemistry & Biochemistry Student Scholarship

In order to pursue Haemophilus influenza carbonic anhydrase (HICA) as a potential drug target, easy and efficient purification methods must be developed. While immobilized metal affinity chromatography (IMAC) may be used, complications with polyhistidine tags is a concern. Inspired by the endogenous metal affinity of Escherichia coli β-carbonic anhydrase (ECCA), we suggest that the generation of histidine clusters on HICA’s surface will facilitate its purification by metal affinity chromatography without the potential interference of His-tags. Here we investigate the Thr34His mutation as a method to generate metal affinity in HICA. Since Thr34His is located only 5.3 Å away from His32, …

Pro- And Antioxidant Activity Of Selenomethionine: Preventative Measures Against Metal-Mediated Dna Oxidation, Austin Mroz

Graduate Theses - Chemistry and Biochemistry

DNA damage by reactive oxygen species (ROS) has been linked to several diseases.

Antioxidants are one method of combating the effects of ROS; selenium-containing antioxidants have shown promise in alleviating in vitro DNA damage. This study aims toelucidate the effects of selenomethionine (SeMet) on DNA damage mediated by Cu(II),Fe(II), or Cr(III) metal ions. HPLC analysis was used to probe the oxidative effects of SeMet by quantifying the oxidative damage marker, 8-hydroxy-2’-deoxyguanosine. Prior literature indicates that the antioxidant activity of SeMet is potentially concentration dependent; however, HPLC results in this study indicate a metal-ion dependency. In order to better understand the …

Application Of Dft-Derived Relationships Between Chemical Environment And ²⁹Si Nuclear Magnetic Resonance Spectroscopy To Determine Structure In Silicon Oxycarbide Ceramics, John Paul Nimmo

Chemistry & Biochemistry Theses - Archive

Silicon oxycarbide (SiCO) is an amorphous ceramic material widely used in industrial applications, for its useful electronic and biologically-compatible properties.1-3 SiCO is resistant to crystallization, remaining amorphous even above temperatures at which amorphous SiO2 would crystallize. Though silica (SiO2¬) and silicon carbide (SiC) are almost immiscible, it is useful to consider the material as a phase composition of these along with carbon, according to the formula below. The first two terms in braces can be considered as being the “SiCO glass” into which a third term representing excess or “free” carbon is incorporated as graphite-like nano-flakes and bands. SiC_x O_y={y/2 …

An Electrochemical Characterization Of A Vanadium-Based Deoxydehydration Catalyst, Joel Eric Baker

Graduate Theses and Dissertations

Alternative methods for the conversion of polyols into olefins, be it for carbon storage or hydrocarbon fuel production, have become prevalent in today’s chemical industry. One process in particular, deoxydehydration (DODH) has been proven effective in taking sustainable biomass derivatives and converting them through the utilization of various homogenous metal catalysts. While this process may show productive yields and material conversion, it is hindered by the need of a sacrificial reductant. This makes a novel process economically unviable and relatively unused outside of scientific research. That fact begs the question: Can the process be improved? It is proposed here that …

Session A-1: Bca Method, Focusing On Mole Ratios In Stoichiometry, Carmela Jones, Deb Scarano, Anita White

Professional Learning Day

Traditionally stoichiometry is done using dimensional analysis. Although effective, it is confusing, messy, and does not focus on mole ratios. On the other hand, the BCA method (Before-Change-After), is clear, clean, and highlights the mole ratios in a chemical reaction. Participants will collect mass data in an experiment and learn how to use a BCA table. Teachers will bring the BCA method back to their classrooms and provide an extremely useful tool for the next generation of chemistry savvy students.

The Application Of Stress Induced Optimization Algorithm: The Role Of Hydroxyl Groups In Inter-Chain Interactions In Cellulose Iα And Iβ, Raoul Geoffrey Noumbissi Siewe

Student Theses and Dissertations

Complex networks of hydrogen bonds within the cellulose Iα and Iβ contribute greatly to cellulose’s anisotropic physical properties. The inter-chain hydrogen bonding interactions through hydroxyl groups are isolated in each of the three lattice planes of the adjacent chains within the unit cell of two allomorphs of natural cellulose. In our density function theory study with dispersion corrected Perdew–Burke–Ernzerhof (PBE-D2) functional, these hydroxyl groups participate in strong hydrogen bonding interactions (-24.8 kcal/mol for Iα and Iβ) in the side-to-side lattice plane. Unexpectedly, the hydroxyl groups also participate significantly in hydrogen bonding interactions (-11.0 and -12.4 kcal/mol for cellulose Iα and …

The Synthesis And Characterization Of Double And Triple Tethered Indeno[2.1-C]Fluorendiones, Daniel K. Greene

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A series of terephthalate esters was synthesized via a Diels-Alder reaction between 2,5-dicarboethoxy-3,4-diphenylcyclopentadienone and various alkynes in order to study reaction conditions necessary to synthesize poly(indeno[2,1-c]fluorene-5,8-dione)s. Diethyl 2,3-diphenyl-5-butylterephthalate, 1,4-bis(3,4-diphenyl-2,5-di(ethoxycarbonyl) phenyl)butane and N,N,N-tris(3,4-diphenyl-2,5-di(ethoxycarbonyl)phenylmethyl)amine were synthesized and characterized by IR, 1H NMR, 13C NMR, 13C NMR DEPT135 spectroscopies as well as elemental composition. Hydrolysis conditions of the terephthalates using potassium hydroxide were also investigated. It was found that large stoichiometric equivalents of base coupled with reaction times over twenty-four hours afforded only partially hydrolyzed products. The synthesis of 6-butylindeno[2,1-c]fluoren-5,8-dione was successfully carried out by the sulfuric acid catalyzed, intramolecular, Friedel-Crafts cyclization of …

Incorporation Of Indeno[2,1-C]Fluorenes Into Polymers Via Nucleophilic Aromatic Substitution, Nathaniel Brackett

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A difluoro indeno[2,1-c]fluorene monomer was synthesized by a four-step process. The first compound synthesized by a two-step process was 2,5- bis(ethoxycarbonyl)-3,4-di(4-fluorophenyl)cyclopentadienone. The next two compounds synthesized were diethyl 2,3-bis(fluorophenyl)-5-hexylterephthalate and 2,3- bis(fluorophenyl)-5-hexylterephthalic acid. The final step involved an intramolecular Friedel-Crafts acylation of the terephthalic acid derivative to form 3,10-difluoro-5,8- dioxo-5,8-dihydro-6-hexylindeno[2,1-c]fluorene. The difluoro monomer was reacted in a series of nucleophilic aromatic substitution (NAS) polymerization reactions with bisphenol-A in N-methyl-pyrrolidone (NMP) in an attempt to form novel poly(ether ether ketone ketone)s containing the indeno[2,1-c]fluorene structure. Analysis of the product by NMR and TLC showed the reaction was unsuccessful and the difluoro …