Chemistry Commons^™

Differentiating The Impact Of Nitrogen Chemical States On Optical Properties Of Nitrogen-Doped Graphene Quantum Dots, Timothy Pillar-Little, Doo Young Kim

Chemistry Faculty Publications

The optical properties of top-down synthesized oxidized graphene quantum dots (ox-GQDs) and nitrogen-incorporating graphene quantum dots (N-GQDs) along a range of hydrothermal treatment temperatures were observed. By controlling the hydrothermal treatment temperature, different chemical states of nitrogen atoms were incorporated into GQDs. Below 150 °C, edge-terminating amines and amides dominated the nitrogen content of N-GQDs. Above 150 °C, nitrogen was primarily present in the forms of pyridinic, pyrrolic and quaternary N. In addition to the absorbance and emission profiles of ox-GQDs and N-GQDs, pH-dependent emission spectra were collected to probe chemical states of nitrogen atoms and investigate the relationship between …

Vuv Optical Properties Of Rare Earth Doped Ypo4 Prepared By Different Routes, Zachary Way, Maxwell K. Wallace, Anthony L. Diaz

All Faculty Scholarship for the College of the Sciences

The optical properties of nanocrystalline YPO₄:Ln³⁺ (Ln = Eu, Sm, Tb) prepared via co-precipitation are compared to larger crystallites of YPO₄:Ln³⁺ prepared via traditional solid state reaction. In larger crystals (~330 nm) a distinct peak is observed at 150 nm in the excitation spectra, the intensity of which decreases markedly in smaller crystals (~20 nm). Using excitation and reflectance spectroscopy, host–to–activator energy transfer efficiencies were calculated for Y_1-xPO₄:Ln_x³⁺ (0.01 ≤ x ≤ 0.10). From the transfer efficiency data, we estimate that trapping by Eu³⁺ and Sm^{3+ …}

Synthesis, In Vitro Characterization And Applications Of Novel 8-Aminoquinoline Fluorescent Probes, Adonis Mcqueen

USF Tampa Graduate Theses and Dissertations

Malaria is a parasitic disease that is caused by the plasmodium parasite. Plasmodium infection has affected man for thousands of years. With advances in drug discovery over the past century, malaria has evolved to possess resistance to most mainline therapeutics. This war of drug discovery vs plasmodium evolution continues to be fought to this very day, with attempts to eradicate malaria worldwide. Frontline treatments such as chloroquine, artemisinin, and atovaquone/proguanil have all seen parasitic resistance in strains of P. vivax as well as P. falciparum. While plasmodium possesses resistance to most classes of anti-malarials, the 8-aminoquinoline (8-AQ) class has …

Investigating Potential Pollutant Sources Causing Lack Of Biodiversity In Lytle Creek And Indian Run, Audrey E. Mcgowin, Amira Alsenbel, Harry Mcvey, Lori Williams, Taylor Stuckert

Chemistry Faculty Publications

This report describes the results of research performed with funds from the Sture Fredrik Anliot Grant Fund granted in March 2016 and the Wright State University College of Science and Mathematics. The title of the grant was “Lytle Creek and Indian Run Sediment and Water Pollution Assessment” and its primary aim was to identify and measure pollutants that could be causing a lack of biodiversity in Lytle Creek in Wilmington, OH. The project formed the basis of Amira Alsenbel’s Masters in Chemistry thesis research.

Fermenting Solutions To New World Problems: Bioremediation Of Blue Agave And Cocoa Pod Wastes, Daniel Hart

Theses and Dissertations

Waste, minimizing it, and maximizing profit from it are major foci of most agricultural production processes today. Waste from two major production processes, namely tequila production and cocoa production, share several characteristics. Both these processes are still carried out as they have been for hundreds of years. They are both relatively concentrated in location; all tequila is produced in a small region of Mexico while cocoa pods only grow in tropical environments within 18° of the equator. In addition, both processes used to produce these commodities remain fairly inefficient; they generate huge amounts of waste that goes mostly unused. With …

Modeling Bacillus Anthracis Infection In Vitro, Maria Macias-Bedolla, Yareley Gonzalez

Annual Symposium on Biomathematics and Ecology Education and Research

No abstract provided.

Gum Arabic Promotes Oxidation And Ester Hydrolysis, Koen P. Vercruysse, Lauren E. Tyler, Jade Readus

Chemistry Faculty Research

We studied the interactions between gum Arabic and select catecholic compounds like caffeic acid, chlorogenic acid and catechol. We observed that GA is capable of promoting the auto-oxidation of the above-mentioned compounds into darkly colored pigments without the addition of redox-sensitive cations. Gum Arabic appeared to be unique among polysaccharide-based materials as many other types of polysaccharides promote the oxidation of the above-mentioned compounds only in the presence of redox cations like Fe2+ or Cu2+. RP-HPLC and SEC chromatographic techniques were employed to monitor the reactions and to observe the formation of high molecular mass, pigmented materials from gum Arabic …

Thermo-Responsive Self-Immolative Nanoassemblies: Direct And Indirect Triggering, Bo Fan, John F. Trant, Gauvin Hemery, Olivier Sandre, Elizabeth R. Gillies

Chemistry Publications

A thermo-responsive end-cap based on a retro-Diels-Alder and subsequent furan elimination reaction was developed. It was used to cap poly(ethyl glyoxylate), allowing end-to-end depolymerization upon thermal triggering. Using block copolymers, thermo-responsive micelles and vesicles were prepared and shown to disassemble upon heating. Thermal degradation could also be triggered indirectly by magnetic field hyperthermia after incorporation of iron oxide nanoparticles into the assemblies.

Ligand Modulation Of Sidechain Dynamics In A Wild-Type Human Gpcr, Lindsay D. Clark, Igor Dikiy, Karen Chapman, Karin Ej Rodstrom, James Aramini, Michael V. Levine, George Khelashvili, Soren Gf Rasmussen, Kevin H. Gardner, Daniel M. Rosenbaum

Publications and Research

GPCRs regulate all aspects of human physiology, and biophysical studies have deepened our understanding of GPCR conformational regulation by different ligands. Yet there is no experimental evidence for how sidechain dynamics control allosteric transitions between GPCR conformations. To address this deficit, we generated samples of a wild-type GPCR (A2AR) that are deuterated apart from 1H/13C NMR probes at isoleucine d1 methyl groups, which facilitated 1H/13C methyl TROSY NMR measurements with opposing ligands. Our data indicate that low [Na+] is required to allow large agonist-induced structural changes in A2AR, and that patterns of sidechain dynamics substantially differ between agonist (NECA) and …

Computational Chemical Biology: From Atomistic Insights Towards Drug Design, Christo Christov

TechTalks

No abstract provided.

Investigating The Effects Of Environmental Solutes On The Reaction Environment In Ice And At Ice Surfaces, Philip Malley

Dissertations - ALL

The reaction environments present in water, ice, and at ice surfaces are physically distinct from one another and studies have shown that photolytic reactions can take place at different rates in the different media. Kinetics of reactions in frozen media are measured in snow and ice prepared from deionized water. This reduces experimental artifacts, but is not relevant to snow in the environment, which contains solutes. We have monitored the effect of nonchromophoric (will not absorb sunlight) organic matter on the photolytic fate of the polycyclic aromatic hydrocarbons (PAHs) phenanthrene, pyrene, and anthracene in ice and at ice surfaces. Nonchromophoric …

2-D Electrophoresis Modeling Of Multienzyme Cutting Of Polypeptides, Howard Mayes

Theses

2-Dimensional Electrophoresis is one of the tools in the identification of proteins by molecular weight and pH. The display of molecular weight allows the researcher to quickly identify whether a specific protein or peptide string is in the sample. The pH measurement allows even better resolution between different species in the sample. The MultiEnzyme ElectroPhoresis (MEEP) program tries to model that by providing a graph that displays separated protein strings by both molecular weight and pH. The ability to cleave the protein with 43 different enzyme variations allows the researcher to analyze appropriate enzymes to isolate a protein subsequence before …

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.

First-Principles And Model Simulation Of All-Optical Spin Reversal, Thomas George, G.P. Zhang, Z. Babyak, Y. Xue, Y. Bai

Chemistry & Biochemistry Faculty Works

All-optical spin switching is a potential trailblazer for information storage and communication at an unprecedented fast rate free of magnetic fields. However, the current wisdom is largely based on semiempirical models of effective magnetic fields and heat pulses, so it is difficult to provide high-speed design protocols for actual devices. Here, we carry out a massively parallel first-principles and model calculation for 13 spin systems and magnetic layers, free of any effective field, to establish a simpler and alternative paradigm of laser-induced ultrafast spin reversal and to point out a path to a full-integrated photospintronic device. It is the interplay …

Development Of Novel Alkaloid Derivatives For The Treatment Of Chronic Myeloid Leukemia, Lindsay Michelle Renn

Theses and Dissertations

The majority of chronic myeloid leukemia (CML) patients can be treated with and respond to imatinib mesylate (Gleevec). Imatinib is known to inhibit BCR-ABLl kinase activity, and is effective for the treatment of the majority of CML patients. Multiple mutations have been found in patients resistant to imatinib treatment, including many located in the BCR-ABLl tyrosine kinase domain (e.g. E255K and T315I). Matrine is a bioactive alkaloid from Sophora flavescens and has been shown to inhibit several types of cancers and is used in Chinese medicine. The goal of this study is to develop new matrine derivatives that inhibit growth …

Thermochemistry Of Fluorinated Aldehydes And Corresponding Radicals;Thermochemistry And Kinetics Of Diethyl Ether And Ethyl Oxirane Relative To Reactions Under Atmospheric And Combustion Conditions, Douglas Lee Purnell Jr.

Dissertations

Fundamental thermochemical properties including enthalpies (ΔH°f 298), entropies (S°(T)), heat capacities (Cp(T)), and bond dissociation energies (BDEs) for several common and complex hydrocarbon fuel species are determined using computational chemical methods. ΔH°f 298 values are calculated using isodesmic reactions with the CBS-APNO, CBS-4M, CBS-QB3, G2, G3, G4, Weizmann-1 (W1U) and M06-2X, ωB97X, B3-LYP with basis set 6-31G+ (d,p) and 6-31G++(d,p) calculation methods. Structures, moments of inertia, vibrational frequencies, and internal rotor potentials are calculated for contributions to entropies and heat capacities. Kinetic rate parameters are calculated for hydrogen abstraction and …

Dietary Transfer Of Heavy Metals In Manatees, E. M. Smith, Dimitri Giarikos, A. Daniels, Amy Hirons

Chemistry and Physics Faculty Proceedings, Presentations, Speeches, Lectures

In recent decades, manatees and dugongs globally have exhibited potentially detrimental levels of a variety of heavy metals in their body tissues. The threatened Florida manatee (Trichechus manatus latirostris), which is a subspecies of the West Indian manatee (Trichechus manatus), has shown corresponding high levels of heavy metals in their blood, skin, liver, and kidneys. As obligate herbivores, these animals rely heavily upon seagrasses as a major component of their diet. Globally, seagrasses at low latitudes have high levels of heavy metals in their tissues. Detrimental levels of heavy metals in Sirenians have not been established …

North Pacific Marine Mammals Populations Rocked By Heavy Metal Concentrations, Pilar Ferdinando, Chitra Gotluru, Tanya Juneja, Kevin Cash, Karanja Sekou, Emily Pope, L. K. Duffy, Dimitri Giarikos, Amy Hirons

Chemistry and Physics Faculty Proceedings, Presentations, Speeches, Lectures

No abstract provided.

Ua66 Ogden College Of Science & Engineering Newsletter, Wku Ogden College Of Science & Engineering

Ogden College of Science & Engineering Publications

Newsletter created by and about Ogden College of Science & Engineering.

• Stevens, Cheryl. A Word with the Dean . . .
• From the Hilltop
• 3rd Annual Research Experience for Undergraduates Program Conference
• Into Bowling Green
• Barren RIver
• Mammoth Cave National Park
• Barrow, Alaska
• South Korea
• Postcards from the Field
• WKU Research Foundation
• Office of Research & Creative Activity
• About Applied Research & Technology Program
• Dean's Office News
• School of Engineering & Applied Sciences
• How to Connec
• Ogden College Hall

A Hierarchical Approach For Creating Electrically Conductive Network Structure In Polyurethane Nanocomposites Using A Hybrid Of Graphene Nanoplatelets, Carbon Black And Multi-Walled Carbon Nanotubes, Pashupati Pokharel, Dequan Xiao, Folarin Erogbogbo, Ozgur Keles, Dai Soo Lee

Chemistry and Chemical Engineering Faculty Publications

Hierarchical organization of carbon nanomaterials is the best strategy to combine desirable factors and synergistically impart mechanical and electrical properties to polymers. Here, we investigate the relaxation behavior of carbon nanofillers filled polyurethane (PU) with special reference to particle size and aspect ratio, filler morphology, filler loading to understand the conductive network formation of fillers in the PU matrix. Typically, an addition of 2 wt% hybrid fillers of graphene nanoplatelets (GNPs), conductive carbon black (CB) and multiwalled carbon nanotubes (MWCNTs) in PU at 1:1:2 mass ratio (GCM112-PU2) showed lowest surface resistivity ~10^6.8 ohm/sq along with highest improved mechanical properties. …

Nano/Submicro-Structured Iron Cobalt Oxides Based Materials For Energy Storage Application, Hongyan Gao

Masters Theses & Specialist Projects

Supercapacitors, as promising energy storage devices, have been of interest for their long lifespan compared to secondary batteries, high capacitance and excellent reliability compared to conventional dielectric capacitors. Transition metal oxides can be applied as the electrode materials for pseudocapacitors and offer a much higher specific capacitance. Co3O4 is one of the most investigated transition metal oxides for supercapacitor. Besides simple monometallic oxides, bimetallic transition oxides have recently drawn growing attention in electrochemical energy storage. They present many unique properties such as achievable oxidation states, high electrical conductivities because of the coexistence of two different cations in a single crystal …

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.

Photochemical Generation And Kinetic Studies Of High-Valent Metal-Oxo Intermediates Supported By Corrole And Porphyrin Ligands, Ngo Fung Lee

Masters Theses & Specialist Projects

High-valent transition metal-oxo intermediates are of fundamental importance because of their central role as active oxidizing species in enzymatic and synthetic catalytic oxidations. Many transition metal catalysts have been extensively studied as models of the ubiquitous cytochrome P450 enzymes to probe the sophisticated oxygen atom transfer mechanism as well as to invent enzyme-like oxidation catalysts.

In this work, photolysis of highly photo-labile corrole-manganese(IV) bromates or nitrites by visible light was studied in two corrole systems with different electronic environments. The corrole systems under studied include 5,10,15- tris(pentafluorophenyl)corrole (TPFC) and 5,10,15-triphenylcorrole (TPC). As observed in both systems, homolytic cleavage of O-Br …

Feni2se4–Reduced Graphene Oxide Nanocomposite: Enhancing Bifunctional Electrocatalytic Activity For Oxygen Evolution And Reduction Through Synergistic Effects, Siddesh Umapathi, Jahangir Masud, Abdurazag T. Swesi, Manashi Nath

Chemistry Faculty Research & Creative Works

Water splitting reaction using earth-abundant and environmentally benign catalysts is critical for renewable energy generation and storage. Herein a hybrid composite, FeNi₂Se₄ nanoparticles supported on nitrogen doped reduced graphene oxide (FeNi₂Se₄–NrGO) is reported as an efficient and dependable bifunctional electrocatalyst for oxygen evolution and oxygen reduction reactions (OER and ORR, respectively) under alkaline conditions. While FeNi₂Se₄ nanoparticles themselves show good catalytic activity for water oxidation, the constructed hybrid nanocomposite with NrGO as the supporting matrix show enhanced catalytic activity with a small overpotential of 170 mV @ 10 mA cm …

A Near-Global Atmospheric Distribution Of N2o Isotopologues, Peter F. Bernath, Mahdi Yousefi, Eric Buzan, Chris D. Boone

Chemistry & Biochemistry Faculty Publications

The distributions of the four most abundant isotopologues and isotopomers (N₂O, ¹⁵NNO, N¹⁵NO, and NN¹⁸O of nitrous oxide have been measured in the Earth's stratosphere by infrared remote sensing with the Atmospheric Chemistry Experiment (ACE) Fourier transform spectrometer. These satellite observations have provided a near-global picture of N₂O isotopic fractionation. The relative abundances of the heavier species increase with altitude and with latitude in the stratosphere as the air becomes older. The heavy isotopologues are enriched by 20-30% in the upper stratosphere and even more over the poles. These observations are …

Characterization Of The Ornithine Hydroxylation Step In Albachelin Biosynthesis, Kendra Bufkin, Pablo Sobrado

Chemistry Faculty Research & Creative Works

N-Hydroxylating monooxygenases (NMOs) are involved in siderophore biosynthesis. Siderophores are high affinity iron chelators composed of catechol and hydroxamate functional groups that are synthesized and secreted by microorganisms and plants. Recently, a new siderophore named albachelin was isolated from a culture of Amycolatopsis alba growing under iron-limiting conditions. This work focuses on the expression, purification, and characterization of the NMO, abachelin monooxygenase (AMO) from A. alba. This enzyme was purified and characterized in its holo (FAD-bound) and apo (FAD-free) forms. The apo-AMO could be reconstituted by addition of free FAD. The two forms of AMO hydroxylate ornithine, while lysine increases …

Investigation Of The Ozone Formation Reaction Pathway: Comparisons Of Full Configuration Interaction Quantum Monte Carlo And Fixed-Node Diffusion Monte Carlo With Contracted And Uncontracted Mrci, Andrew D. Powell, Nikesh S. Dattani, Rene F. K. Spada, Francisco B. C. Machado, Hans Lischka, Richard Dawes

Chemistry Faculty Research & Creative Works

The association/dissociation reaction path for ozone (O₂ + O ↔ O₃) is notoriously difficult to describe accurately using ab initio electronic structure theory, due to the importance of both strong and dynamic electron correlations. Experimentally, spectroscopic studies of the highest lying recorded vibrational states combined with the observed negative temperature dependence of the kinetics of oxygen isotope exchange reactions confirm that the reaction is barrierless, consistent with the latest potential energy surfaces. Previously reported potentials based on Davidson-corrected internally contracted multireference configuration interaction (MRCI) suffer from a spurious reef feature in the entrance channel even when extrapolated …

The Clean Air Act And Its Impact On Ground Level Ozone Pollution Levels In Los Angeles, California, Rebecca G. Ford

Honors Theses

Ozone (O₃) occurs naturally as a protective, ultraviolet radiation-shielding “Ozone Layer” in the Stratosphere and as a photochemically produced pollutant in the Troposphere. The Clean Air Act (CAA) of 1970 regulates the emission and concentration of O₃ and five other atmospheric pollutants. Since the signing of the CAA, the ongoing question has been whether or not the National Ambient Air Quality Standards (NAAQS) and regulatory policies have had an effect on decreasing O₃ concentration. The Los Angeles metropolitan area is a prime example of how O₃ can be a public health hazard, and taint a …

Spin Crossover Behavior Of N-Confused C-Scorpionate Complexes Of Iron(Ii) Trifluoromethanesulfonate, Kristin Joy Meise

Master's Theses (2009 -)

An understanding of the molecular properties that influence highly-cooperative SCO behavior is critical in the development of new electronic materials. The purpose of this thesis work is to more fully examine whether hydrogen bonding interactions can be used to assemble iron(II) scorpionate complexes and whether this leads to abruptness in the SCO behavior. In this contribution, new N-confused C-scorpionate ligands are prepared with two ‘normal’ pz* groups ( = 3,5-dimethylpyrazol-1yl) and a ‘confused’ pyrazolyl with either an N-H, HL*, or an N-Tosyl (Tosyl = p-toluenesulfonyl), TsL*, bound to a central methine. These bulky ligands complement those previously described, HL and …

Ruthenium Catalyzed Deaminative Coupling Reaction Of Amines Via C-N Bond Activation, Pandula T. Kirinde Arachchige

Master's Theses (2009 -)

C–N bond activation via transition-metal catalyst has attracted much attention during the past two decades. This strategy has become one of the most promising way to generate secondary amines, which are very important in a broad spectrum of applications in pharmaceutical industry, synthetic organic chemistry and material science. The secondary amines can be utilized as an important synthetic intermediate for further manipulations. The in-situ formed catalytic system generated from the tetranuclear Ru–H complex with 4-(1,1-dimethylethyl)-1,2-benzenediol ligand was found to be effective for the synthesis of secondary amines from the direct deaminative coupling of amines. The ruthenium catalyst was highly effective …