Chemistry Commons^™

Dft Study Of Water Assisted Hydrogen Dissociation On Gold Nanoparticles, Jia-Li Chen, Xia-Guang Zhang, De-Yin Wu, Zhong-Qun Tian

Journal of Electrochemistry

The gold nanoparticles (GNPs) show special activity toward hydrogen (H₂) dissociation, comparing with bulk gold. Such activity is significantly affected by the existence of water. To inspect the influence of water on GNPs catalyzed H₂ dissociation, we carried out density functional theory (DFT) calculations along the reaction paths for water clusters (H₂O)_m (m = 1, 2, 3, 7) assisted H₂ dissociation on gold clusters (Au_n^δ, n = 3 ~ 5; δ = 0, 1). Our calculated results show that water benefits to the H₂ dissociation. The dissociation mechanism varies …

Influences Of Fec-Based Electrolyte On Electrochemical Performance Of High Voltage Cathode Material Li2Copo4F, Zhi-Gang Wang, Wei-Min Zhao, Hong-Chun Wang, Min Lin, Zheng-Liang Gong, Yong Yang

Journal of Electrochemistry

The effects of fluoroethylene carbonate (FEC) as co-solvent on the electrochemical performance of high voltage cathode material Li₂CoPO₄F are investigated. Compared with traditional carbonate based electrolyte (1 mol·L^-1 LiPF₆ EC/DMC (1:1, m:m)), the FEC/DMC based electrolyte can significantly improved the electrochemical performance of Li₂CoPO₄F. After 100 cycles between 3V and 5.4 V at 1 C rate, the capacity retention of Li₂CoPO₄F electrode in 1 mol·L^-1 LiPF₆ EC/DMC (1:1, m:m) was 52.6 % , while that in the EC/DMC based electrolyte was only 14.5 %. …

Preparations And Electrochemical Performances Of Carbon Coated Silicon/Graphite Composites, Tian-Yi Gao, Zheng-Liang Gong

Journal of Electrochemistry

In this work, the carbon coated silicon (Si@C) composite materials were synthesized based on the industrial silicon powder (600 meshes) via a high energy ball milling combing with in-situ carbon coating (carbonization) method. The Si@C/graphite (Si/C) composite anode materials were prepared by a simple mechanical ball-milling approach. The effects of carbon coating and the ratio of Si to graphite on electrochemical performances of Si/graphite composite materials were investigated systematically. Compared with the nano-Si/graphite composites, the Si/C composites showed higher reversible capacity, better rate capability and cycle performance. The Si@C materials composited of amorphous carbon and crystal silicon with the primary …

Preparation And Electrochemical Performance Of Ag-Tio2-Mno2 Composites, Ling-Xiao Zhang, Hui-Hui Zhao, Li-Juan Zhang, Yu Fu

Journal of Electrochemistry

The silver-titanium dioxide  co-modified manganese dioxide (Ag-TiO₂-MnO₂) cathode material was prepared through high temperature solid state reaction. The microstructure, phase composition and electrochemical performance of the prepared samples were characterized by X-ray diffraction spectroscopy (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectrometry (FT-IR), X-ray photoelectron spectroscopy (XPS), Energy-dispersive X-ray spectroscopy (EDS), Cyclic voltammetry (CV), galvanostatic discharge and electrochemical impedance spectroscopy (EIS). Results showed that the unmodified and Ag-TiO₂ modified MnO₂ samples both exhibited β-MnO₂ structurebut with different morphologies. The EDS mapping results revealed that Ag was uniformly dispersed on the surface of …

Hydrophilic Interaction Liquid Chromatography-Electrospray Ionization Mass Spectrometry For Therapeutic Drug Monitoring Of Metformin And Rosuvastatin In Human Plasma, Nikolaos Antonopoulos, Giorgos Machairas, George Migias, Ariadni Vonaparti, Vasiliki Brakoulia, Constantinos Pistos, Dimitra Gennimata, Irene Panderi

Chemistry Faculty Publications

In this work a hydrophilic interaction liquid chromatography/positive ion electrospray mass spectrometric assay (HILIC/ESI-MS) has been developed and fully validated for the quantitation of metformin and rosuvastatin in human plasma. Sample preparation involved the use of 100 µL of human plasma, following protein precipitation and filtration. Metformin, rosuvastatin and 4-[2-(propylamino) ethyl] indoline 2 one hydrochloride (internal standard) were separated by using an X-Bridge-HILIC BEH analytical column (150.0 × 2.1 mm i.d., particle size 3.5 µm) with isocratic elution. A mobile phase consisting of 12% (v/v) 15 mM ammonium formate water solution in acetonitrile was used for the separation and pumped …

Mechanistic Studies Of Palladium-Catalyzed Aminocarbonylation Of Aryl Chlorides With Carbon Monoxide And Ammonia, Justin Y. Wang, Alexandra E. Strom, John F. Hartwig

Chemistry: Faculty Publications

Mechanistic information on a reliable, palladium-catalyzed aminocarbonylation of aryl chlorides with ammonia is reported. The reaction occurs with ethylene complex 1 as catalyst, and mechanistic information was gained by isolation of catalytic intermediates and kinetic measurements, including the first mechanistic data on the oxidative addition of aryl chloride to a palladium(0) complex in the presence of CO. Arylpalladium and phenacylpalladium halide intermediates were synthesized, and kinetic measurements of the formation and reactions of these intermediates were undertaken to determine the mechanism of the oxidative addition of aryl bromides and chlorides to a Pd(0) dicarbonyl compound in the presence of CO …

Rearrangements Of Fluorinated Cyclopropylamines As A Novel Approach Toward Fluoroalkene-Based Peptidomimetics, Igor Mezentsev, Vera Zaborova

The International Student Science Fair 2018

Organofluorine molecules have been widely applied in various research fields because of the unique properties of fluorine atoms. One type of fluorinated compounds is fluoroalkene-based peptidomimetics which are structurally similar to amide-containing compounds. They have been prepared to improve the pharmaceutical properties such as bioactivity, target specificity, and metabolic stability of the bioactive amides.

We suggested a new way of synthesizing fluoroalkene-based peptidomimetics through 2-fluoro-2-halocyclopropylamines, which provides an effective way toward fluoroalkene-based peptidomimetics with increased functional group tolerance and possibility of convergent synthesis.

Shaping Electrons’ Bremsstrahlung Beam Using Two Slit Collimators, Kh.Т. Trobov, N.B. Ferapontov, М.G. Tokmachov

Scientific Journal of Samarkand University

On the basis of a heterogeneous model of the structure of polymeric sorbents, the supramolecular properties of polymer gels are shown. It is established that the composition of the polymer gel consists of a polymer solution and an external solution. It has been proved that the amount of water sorbed by the polymer is a function of the water activity in the outer phase.

Effect Various Factors On Multiple Reaction Activity Of 2-Thioxopirimidine-4-Ones On Reaction Of Alkylation., К.А. Zahidov, Z.U. Samarov, O.I. Urinov, U.М. Norkulov

Scientific Journal of Samarkand University

Alkylation of polident anion of 6-methyl (fhenil)- 2-thioxopyrimidine-4-one with “soft” methyl iodide) and “hard” (methyltozilate) alkilation agents have been systematically studied. It was shown the nature of solvents influnce on reactivity and the direction of alkylation.

Steric Effects Of Alkyl Ammonium Salts On The Combustion Of Exchanged Smectite Clays, Celeste A. Keith

Electronic Theses and Dissertations

Bomb calorimetry was explored as a new method for determining the cation exchange capacity (CEC) of clays. Smectite clays were modified with several alkyl ammonium salts varying in number of carbons and the spatial orientation of the carbons about the central nitrogen atom. The clays used, standards purchased from the Source Clay Repository, have CECs of 44, 80, 88, and 120 meq/100 g. Theoretically, the combustion energy of the organo-clays should be approximately the same for each salt. Any differences in energy would be due to the different structures of the salts and how they are oriented in the interlamellar …

Kinetic Solvent Viscosity Effects As Probes For Studying The Mechanisms Of Enzyme Action, Giovanni Gadda, Pablo Sobrado

Chemistry Faculty Research & Creative Works

The study of enzyme reaction mechanisms is fundamentally important to our understanding of biochemistry, cellular metabolism, and drug development. This Perspective focuses on the use of kinetic solvent viscosity effects (KSVEs) to study enzyme reactions. This technique is easily implemented and uses steady-state kinetic analyses to probe whether substrate binding is diffusion-controlled and whether product release is the rate-limiting step in the catalytic cycle. In addition, KSVEs can identify isomerization steps that are important for catalysis. The use of KSVEs in combination with other techniques, such as kinetic isotope effects, pH effects, and site-directed mutagenesis, can provide a detailed view …

Feco2o4 As An Anode Material For Lithium Ion Batteries, Chelsea Wong

The International Student Science Fair 2018

Lithium ion batteries (LIBs) are commonly found in many portable electronic appliances due to their ability to be rechargeable. Currently, commercial anodes in Li-ion batteries (graphite) have a theoretical capacity of around 372 mAh/g, while FeCo2O4 that will be investigated as the anode material has a theoretical capacity of 901.985mAh/g, more than double of the current commercial anode’s capacity. Earlier work done by Sharma et al also showed that FeCo2O4 has a very promising initial capacity of 827mAh/g. As such, the engineering goal is to produce a battery that will have a higher capacity than the current commercial Li-ion batteries …

Removal Of Pb2+ Ions From Consuming Water Using A Fabricated Water Filter For Home Use, Pantaree Sodkhoksoong, Papidchaya Chanpong, Thunyarus Rodsawatchuchoke

The International Student Science Fair 2018

Lead contamination in water is one of the worldwide concerned environmental problems. For example, lead leaking from pipe corrosion and solder has been found contaminated in consuming water in many U.S. areas. The uncontrolled release of effluents containing lead from various industries has also caused lead-contaminated water in Thailand. Exposing to lead-contaminated water can lead to serious symptoms (e.g. fatigue, headaches, abdominal pain, irritability, depression, and seizures) or even death. Therefore, the elimination of lead ions (Pb²⁺) from consuming water or from effluents before releasing into the environment is necessary. The selection of adsorbents and the fabrication of …

Glucosamine From Hydrolysis Of 3d Printing Chitosan For Osteoarthritis Treatment, Ruj Dansriboon, Laphon Premcharoen

The International Student Science Fair 2018

This project aims to introduce a new way for osteoarthritis treatment which is expected to increase in the future. Glucosamine is the main subject for a treatment, which can be derived by hydrolyzing chitosan. This project also includes extraction of chitosan from shrimp waste to make a worthy use of food waste from industry. In this project, 3D printer is applied to print chitosan gel since 3D printing is adjustable to form various shapes of the gel.

The research process begins with the extraction of chitosan from shrimp shells. For the next step, the percent of deacetylation of chitosan was …

An Entirely New Molecular Glue For Mof Using Unusual Structural Transformation Of A Coordination Polymer, Sukwoo Jung, Hangyeol Kim, Junseok Ahn

The International Student Science Fair 2018

In this research, an entirely new molecular glue is reported. This ‘coordination polymer glue’ is synthesized from zinc metal and BDC-NPE(2,5-bis{4-[1-(4-nitrophenyl)ethylamino]butoxy}terephthalic acid). Molecular glue transforms from 1D coordination polymer to a 3D cross-linked framework, resulting in a phase change of solution to solid. The carboxylate group of this glue makes the preformed MOF bind to its framework. Therefore, when the solution of molecular glue is mixed with preformed MOF powder and heated, homogeneous and thin MOF film – MOF/ZnNPE film – is fabricated. The film is irrelevant to the kind of its substrate, and its thermal stability was enhanced in …

The Effect Of Semiconductor Materials On Solar Cell Efficiency, Shivam Vohra

The International Student Science Fair 2018

The purpose of this project was to increase the efficiency of solar cells through the use of quantum dots and nanoparticles. These substances would increase the efficiency of the semiconductor. The research hypothesis stated that if lead iodide was applied to the semiconductor, then the average voltage, amperage, power, and efficiency of the solar cells would increase. The procedure for this project involved creating a lead iodide and titanium dioxide mixture with dimethylformamide, ethanol, acetylacetone, and Triton X-100 in an autoclave. Then, two milliliters of each solution were applied to cadmium selenide quantum dots to make four different solutions. Each …

New Platinum(Ii) And Rhenium(I) Complexes Of "Linear" Chelate Ligands Terminated With Pyridyl Or Imidazolyl N-Donor Groups, Himali Kokila Ranasinghe Pilana Vithanage

LSU Doctoral Dissertations

The overall goal of this dissertation research is to design, synthesize, and study new Pt(II) and Re(I) complexes relevant to biomedical applications. One of the projects involves the assessment of the interactions of bulky tridentate carrier ligands with a bound guanine nucleobase derivative (G) in platinum complexes, with a goal of developing chemistry potentially relevant to active anti-cancer Pt drugs. In another project, the fac-[Re^I(CO)₃]⁺ core is used to prepare novel Re(I) complexes with the purpose of developing new linking chemistry relevant to ^99mTc and ¹⁸⁷Re radiopharmaceuticals. This research explores …

Production Of Trimethylaluminum (Me3al) With Counterfeit Refrigerant Chloromethane (R-40), Reactivity Of Me3al With Refrigerant Oils And Methods To Deactivate Me3al, Zhichao Chen, Rudy Luck

Michigan Tech Publications, Part 1

Reactions between Al containing materials and counterfeit refrigerant chloromethane (R-40) were investigated under various conditions. The addition of Mg effected a reaction indicating that trimethylaluminum may have been produced in the reaction. A different study involving Al-foil, AlCl₃ and chloromethane resulted in cracks detected on the Al-foil which reduced in weight by 19% and methane was detected. Studies conducted either at room temperature or at 80°C with two other genuine refrigerants, R-142b (1-chloro-1,1-difluoroethane) and R-133a (2-chloro-1,1,1-trifluoroethane) did not form organoaluminum compounds. Several commercially available refrigerant oils were subjected to Me₃Al. Only polyester oil resulted in a decrease …

Quantitative Proteomics To Support Translational Cancer Research, Melissa Hoffman

USF Tampa Graduate Theses and Dissertations

Altered signaling pathways, which are mediated by post-translational modifications and changes in protein expression levels, are key regulators of cancer initiation, progression, and therapeutic escape. Many aspects of cancer progression, including early carcinogenesis and immediate response to drug treatment, are beyond the scope of genetic profiling and non-invasive monitoring techniques. Global protein profiling of cancer cell line models, tumor tissues, and biofluids (e.g. serum or urine) using mass spectrometry-based proteomics produces novel biological insights, which support improved patient outcomes. Recent technological advances resulting in next-generation mass spectrometry instrumentation and improved bioinformatics workflows have led to unprecedented measurement reproducibility as well …

Free-Radical Polymerization Of Acid-Containing Deep Eutectic Solvents, Kylee Fazende

LSU Doctoral Dissertations

The forefront of this study explored polymerization, specifically thermally-initiated, free-radical frontal polymerization of (meth)acrylic acid monomers while the monomers acted as a hydrogen bond donor of a deep eutectic solvent. These frontal polymerizations were shown to exhibit unusual front velocities and, in some cases, lower front temperatures than the frontal polymerization of the neat monomers or systems containing inert analogs in the place of the hydrogen bond acceptor of these monomer-containing deep eutectic solvents. The frontal polymerization will occur with a range of initiator concentrations including ones that were too low for the pure monomer systems to sustain a front. …

Valence Electrons And Charge On Ions. (Worksheet), Katarzyna Dorota Chung

Open Educational Resources

No abstract provided.

Accelerated Broadband Spectra And Attosecond Charge Migration Simulations Using Real-Time Time-Dependent Density Functional Theory, Adam S. Bruner

LSU Doctoral Dissertations

In this dissertation, the calculations of light-matter interactions offer insight into the structure and dynamical response of electrons in molecular systems. Such information is useful for characterizing molecules, electronic structure, photochemistry, photomaterials, and a host of other applications. In the first part of this work, simulations of broadband absorption spectra are accelerated by the use of Pad´e approximanants of Fourier Transforms and dipole decomposition. Electronic absorption spectra from valence and core levels are obtained using time-dependent methods and compared to results from established perturbative techniques. In addition, core level absorption spectra are calculated for a nickel porphyrin and shown to …

Survey Research In Postsecondary Chemistry Education: Measurements Of Faculty Members’ Instructional Practice And Students’ Affect, Rebecca E. Gibbons

USF Tampa Graduate Theses and Dissertations

Collection of data through survey-type measurements and analysis contributes rich, meaningful information to the chemical education research enterprise. This dissertation reports two strands of research that each contribute a “snapshot” of the state of chemical education on two different levels. The first uses survey research methods, collecting data from faculty members to learn about postsecondary chemistry education across the United States. The second uses survey instruments of student achievement emotions within the organic chemistry classroom, collecting longitudinal data to learn about the relationships of emotions with achievement over time. Both areas are of interest because chemical education research produces evidence-based …

Microgel Core/Shell Architectures As Targeted Agents For Fibrinolysis, Purva Kodlekere, L. Andrew Lyon

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

We demonstrate the utility of microgel core/shell structures conjugated to fibrin-specific peptides as fibrinolytic agents. Poly(N-isopropylmethacrylamide) (pNIPMAm) based microgels conjugated to the peptide GPRPFPAC (GPRP) were observed to bring about fibrin clot erosion, merely through exploitation of the dynamic nature of the clots. These results suggest the potential utility of peptide–microgel hybrids in clot disruption and clotting modulation.

Synthesis, Optical Spectroscopy And Laser Potential Of Pyrylium Tosylates, Jung Jae Koh, Christina Inbok Lee, Mihaela Alexa Ciulei, Haesook Han, Pradip Kumar Bhowmik, Vladimir Kartazaev, Swapan Kumar Gayen

Chemistry and Biochemistry Faculty Research

Safe and inexpensive methods for synthesis of a series of four substituted 2,4,6-triphenylyrylium tosylate salts with different substituents are reported. The synthesis methods use p-toluenesulfonic acid monohydrate instead of conventional acid catalysts including perchloric acid or boron trifluoride diethyl etherate that pose explosion danger and difficult storage problems, respectively. The chemical structures of these salts were established using FTIR, 1H and 13C NMR spectroscopic techniques and elemental analysis. Thermogravimetric analysis (TGA) showed that these salts have good thermal stability, and differential scanning calorimetry (DSC) analysis showed that they have lower melting transitions than the corresponding tetrafluoroborate and perchlorate salts. Solutions …

Visualization And Quantification Of Cancer-Associated Enzymes With Fluorescent Small-Molecule Substrate Probes, Zhenhua Shen

LSU Doctoral Dissertations

Fluorescence imaging can be used both as a tool to diagnose diseases and guide treatment in clinical settings, and as a technique to monitor dynamic events or biological species in basic research. Therefore, there is a great need for the development of a multitude of fluorescent probes that can be incorporated with fluorescence imaging techniques to track and report endogenous enzymes with high specificity and selectivity. In contrast to always-on and targeted always-on fluorescent probes that continually emit light, activity-based substrate probes either emit low numbers of photons or are completely quenched. They can be converted to highly fluorescent reporters …

Development Of A Direct Aqueous Synthetic Route For The Production Of Elemental Bismuth Nanoparticles, Colin Jon Hiatt

Dissertations and Theses

Bismuth nanoparticles (Bi NPs) for use as an X-ray contrast material have gained significant traction in recent years due to the high atomic number and generally accepted biological tolerance of bismuth. However, to be considered a viable candidate for use in this application, water solubility is a necessity, which poses a challenge, since bismuth tends to readily oxidize. For this reason, research into the direct aqueous synthesis of Bi NPs is still in its infancy and can be very difficult, as described in Chapter 1. The remaining chapters of the thesis describe the direct aqueous synthesis of Bi NPs starting …

Improvement Method Of Analysis Motor Oil, M. Imomova, ., B Abduganiyev, O Tulanov

Scientific journal of the Fergana State University

Article is about method of analysis quantitative composition of motor oil, also result of analysis «Shell» Ultra and «Shell»Х-100 motor oil

Influence Of Polymetalocomplexes Of Pectin On The Growth And Development Of Cotton Plant, M. Nurmatova,, S. Rashidova,

Scientific journal of the Fergana State University

Complexes based on lemon pectin with cobalt ions, which allow supplementing the lack of microelements in the cotton nutrition of "C-6524" variety, do not violate the basic vital functions of plants.

1`- (P-Oxiphenyl) Ferrocene Carboxylate Synthesis, I. Askarov,, N. Tulakov,

Scientific journal of the Fergana State University

The article states aromatic derivatives and their significance, the synthesis of the new 1'- (p-hydroxyphenyl) ferrocenecarboxylic acid by the diazotization reaction of ferrocene p-aminophenol, as well as the study of its structure by IR spectroscopy.