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Coordination And Organometallic Chemistry Of Novel Gallium Complexes: Synthesis, Reactivity And Spectroscopy, Jeremy L. Bourque 2017 The University of Western Ontario

Coordination And Organometallic Chemistry Of Novel Gallium Complexes: Synthesis, Reactivity And Spectroscopy, Jeremy L. Bourque

Electronic Thesis and Dissertation Repository

The work described in this thesis incorporates three main themes: the synthesis and reactivity of new coordination and organometallic gallium compounds, and the chemical state determination of molecular gallium complexes using XPS and XAS. The coordination chemistry of low valent gallium cations was explored using macrocyclic ethers as ligands. The experimental oxidation number, or chemical state, of newly synthesized low valent gallium cationic complexes was compared to known compounds to allow for the assessment of the electronic environment at gallium. The organometallic chemistry of gallium was examined using donor ligands to stabilize monomeric organogallium(III) compounds, demonstrating the ability to ...


Spin Crossover Behavior Of N-Confused C-Scorpionate Complexes Of Iron(Ii) Trifluoromethanesulfonate, Kristin Joy Meise 2017 Marquette University

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 TsL ...


Photochemical Generation And Kinetic Studies Of High-Valent Metal-Oxo Intermediates Supported By Corrole And Porphyrin Ligands, Ngo Fung Lee 2017 Western Kentucky University

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 ...


Nano/Submicro-Structured Iron Cobalt Oxides Based Materials For Energy Storage Application, Hongyan Gao 2017 Western Kentucky University

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 ...


Exploration Of A Unique Uranium Mediated Carbon-Carbon Radical Coupling Reaction, Zhengjia Tong, Caleb J. Tatebe, John J. Kiernicki, Matthias Zeller, Suzanne C. Bart 2017 Purdue University

Exploration Of A Unique Uranium Mediated Carbon-Carbon Radical Coupling Reaction, Zhengjia Tong, Caleb J. Tatebe, John J. Kiernicki, Matthias Zeller, Suzanne C. Bart

The Summer Undergraduate Research Fellowship (SURF) Symposium

Designing an efficient nuclear fuel cycle has motivated decades of research on aqueous phase uranium chemistry. As such, studies are often limited by the formation of unreactive uranium oxides and/or solubility issues. Carrying out reactions in non-aqueous solvents addresses said problems and enables explorations into previously unattainable reactivity and fundamental properties of uranium. One such feat is the syntheses of uranium alkyls, as they permit research into bond interactions between uranium and carbon. Considering uranium’s oxophilicity, we investigated the relatively understudied uranium(III) alkyls—both their reactivity and reaction mechanism—towards oxygen-containing reagents. In an inert atmosphere, various ...


Controlled Electrochemical Synthesis Of Single One-Dimensional Metal Nanochains Across Microgap Electrodes., Amareshwari Konutham 2017 University of Louisville

Controlled Electrochemical Synthesis Of Single One-Dimensional Metal Nanochains Across Microgap Electrodes., Amareshwari Konutham

Electronic Theses and Dissertations

This study mainly focuses on the fabrication of single one dimensional (1D) NP chains across the 5-micron gap of Au two electrode devices (TED). This has been achieved by electrochemical deposition of Ag onto the two electrodes, soaking the TED in 0.1 M Cetyltrimethyl ammonium bromide for 2-3 hours, and then close monitoring of the current as a function of time while a voltage across the two Ag coated Au electrodes in air. One dimensional Ag nanoparticle chain formation occurred by oxidation of Ag to Ag+ at the positive electrode followed by movement of Ag+ ions to the negative ...


Improved Partial Charge Models In Siliceous Zeolites For The Simulation Of Adsorption And Identification Of Catalytic Sites, Jarod J. Wolffis 2017 University of Nevada, Las Vegas

Improved Partial Charge Models In Siliceous Zeolites For The Simulation Of Adsorption And Identification Of Catalytic Sites, Jarod J. Wolffis

UNLV Theses, Dissertations, Professional Papers, and Capstones

Utilization of computational modelling and simulation is expanding as computer processing power has increased and as new tools have been developed. This thesis focuses on efforts to improve the accuracy of simulations in aluminosilicate zeolites, an industrially important category of materials for catalysis and separations. For these sorbents, partial atomic charge represents a critical parameter in molecular mechanics simulations, determining the Coulombic non-bonding interaction. Partial charges may also be used as a measure of important physical parameters of the system such as the degree of covalency or the relative acidity of catalytic sites. We compare several common methods for predicting ...


Cadmium Chloride Dimensionality Changes From Ortho-Substituted Anilines, Stephanie Cernicek 2017 University of Missouri-St. Louis

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 MX62- 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 as superconductors ...


Magnetic Nanostructure Application In Sers Detection Of Melatonin And Resonance Raman Characterization Of Binding Of Catechol Moieties With Antibiotic, Siqi Sun 2017 University of South Florida

Magnetic Nanostructure Application In Sers Detection Of Melatonin And Resonance Raman Characterization Of Binding Of Catechol Moieties With Antibiotic, Siqi Sun

Graduate Theses and Dissertations

Raman spectroscopy provides characteristic peaks of the target molecules that can be observed with appropriate laser, spectrometer and detector. These characteristic peaks can reveal ‘fingerprint’ information of a molecule even in a myriad of cases and combinations. It makes Raman spectroscopy a highly sensitive and selective analytical technique. Raman spectroscopy has a variety of chemical, environmental and biological applications. In this dissertation, modified Raman method are applied in life sciences and pharmaceutical studies.

The major challenge against development of Raman spectroscopy is how to improve the intensity of Raman signal. Surface Enhance Raman Scattering (SERS) and resonance Raman(RR) are ...


Structure And Activity Of Metallo-Peptides, Christian C. Tang 2017 University of South Florida

Structure And Activity Of Metallo-Peptides, Christian C. Tang

Graduate Theses and Dissertations

Metal ions are ubiquitously found in all living systems and play vital roles in supporting life forms by performing an array of biological activities. Such biological activities include binding and transforming organic molecules, and also acting as active centers and cofactors for catalysis of various acid-base and redox reactions in biological system. The main focus in bioinorganic chemistry is to elucidate the structural and functional roles of metals in biological systems. Among all transition metal ions, Cu2+ and Fe3+ are especially versatile and important due to their abilities to go through redox efficiently.

This dissertation can be divided ...


Superconducting Properties Of Rh 9 In 4 S 4 Single Crystals, Udhara S. Kaluarachchi, Qisheng Lin, Weiwei Xie, Valentin Taufour, S. L. Bud’ko, Gordon J. Miller, Paul C. Canfield 2017 Iowa State University

Superconducting Properties Of Rh 9 In 4 S 4 Single Crystals, Udhara S. Kaluarachchi, Qisheng Lin, Weiwei Xie, Valentin Taufour, S. L. Bud’Ko, Gordon J. Miller, Paul C. Canfield

Paul C. Canfield

The synthesis and crystallographic, thermodynamic, and transport properties of single crystalline Rh9In4S4 were studied. The resistivity, magnetization, and specific heat measurements all clearly indicate bulk superconductivity with a critical temperature, Tc∼2.25 K. The Sommerfeld coefficient γ and the Debye temperature (ΘD) were found to be 34 mJ mol−1 K−2 and 217 K, respectively. The observed specific heat jump, ΔC/γTc=1.66, is larger than the expected BCS weak coupling value of 1.43. Ginzburg-Landau (GL) ratio of the low-temperature GL-penetration depth, λGL≈5750 Å, to the GL-coherence length, ξGL≈94 Å, is large: κ ∼60 ...


Tin Dioxide-Carbon Heterostructures Applied To Gas Sensing: Structure-Dependent Properties And General Sensing Mechanism, Catherine Marichy, Patricia A. Russo, Mariangela Latino, Jean-Philippe Tessonnier, Marc-Georg Wilinger, Nicola Donato, Giovanni Neri, Nicola Pinna 2017 University of Aveiro

Tin Dioxide-Carbon Heterostructures Applied To Gas Sensing: Structure-Dependent Properties And General Sensing Mechanism, Catherine Marichy, Patricia A. Russo, Mariangela Latino, Jean-Philippe Tessonnier, Marc-Georg Wilinger, Nicola Donato, Giovanni Neri, Nicola Pinna

Jean-Philippe Tessonnier

Carbon materials such as carbon nanotubes (CNTs), graphene, and reduced graphene oxide (RGO) exhibit unique electrical properties, which are also influenced by the surrounding atmosphere. They are therefore promising sensing materials. Despite the existence of studies reporting the gas-sensing properties of metal oxide (MOx) coated nanostructured carbon, an incomplete understanding of their sensing mechanism remains. Here we report a systematic study on the preparation, characterization, and sensing properties of CNT and RGO composites with SnO2 coating. Atomic layer deposition (ALD) was applied to the conformal coating of the inner and outer walls of CNTs with thin films of SnO2 of ...


Role Of Co2 As A Soft Oxidant For Dehydrogenation Of Ethylbenzene To Styrene Over A High-Surface-Area Ceria Catalyst, Li Zhang, Zili Wu, Nicholas C. Nelson, Aaron D. Sadow, Igor I. Slowing 2017 Oak Ridge National Laboratory

Role Of Co2 As A Soft Oxidant For Dehydrogenation Of Ethylbenzene To Styrene Over A High-Surface-Area Ceria Catalyst, Li Zhang, Zili Wu, Nicholas C. Nelson, Aaron D. Sadow, Igor I. Slowing

Igor I. Slowing

Catalytic performance and the nature of surface adsorbates were investigated for high-surface-area ceria during the ethylbenzene oxidative dehydrogenation (ODH) reaction using CO2 as a soft oxidant. The high surface area ceria material was synthesized using a template-assisted method. The interactions among ethylbenzene, styrene, and CO2 on the surface of ceria and the role of CO2 for the ethylbenzene ODH reaction have been investigated in detail by using activity test, in situ diffuse reflectance infrared and Raman spectroscopy. CO2 as an oxidant not only favored the higher yield of styrene but also inhibited the deposition of coke during the ethylbenzene ODH ...


Silanol-Assisted Carbinolamine Formation In An Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation By Fragmentation Methods, Ana P. de Lima Batista, Federico Zahariev, Igor I. Slowing, Ataualpa A. C. Braga, Fernando R. Ornellas, Mark S. Gordon 2017 Instituto de Química

Silanol-Assisted Carbinolamine Formation In An Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation By Fragmentation Methods, Ana P. De Lima Batista, Federico Zahariev, Igor I. Slowing, Ataualpa A. C. Braga, Fernando R. Ornellas, Mark S. Gordon

Igor I. Slowing

The aldol reaction catalyzed by an amine-substituted mesoporous silica nanoparticle (amine-MSN) surface was investigated using a large molecular cluster model (Si392O958C6NH361) combined with the surface integrated molecular orbital/molecular mechanics (SIMOMM) and fragment molecular orbital (FMO) methods. Three distinct pathways for the carbinolamine formation, the first step of the amine-catalyzed aldol reaction, are proposed and investigated in order to elucidate the role of the silanol environment on the catalytic capability of the amine-MSN material. The computational study reveals that the most likely mechanism involves the silanol groups actively participating in the reaction, forming and breaking covalent bonds in the carbinolamine ...


Tuning Complexity By Lithiation: A Family Of Intergrowth Structures Using Condensed Hypho-Icosahedra In The Li-Doped Ca–Zn System, Qisheng Lin, Ran Zhu, Gordon J. Miller 2017 The Ames Laboratory

Tuning Complexity By Lithiation: A Family Of Intergrowth Structures Using Condensed Hypho-Icosahedra In The Li-Doped Ca–Zn System, Qisheng Lin, Ran Zhu, Gordon J. Miller

Gordon Miller

Cluster chemistry of intermetallics with valence electron counts (VECs) in the range of 2.0–3.0 is intriguing. Lithiation of polar intermetallics in this VEC region is found to be an effective chemical route to produce new complex structures with different stability mechanisms. In this work, two new complex intermetallic structures have been discovered in the Ca–Li–Zn system: Ca12LixZn59–xand Ca15LixZn75–x. Ca12LixZn59–x, x ≈ 5.65(3)–14.95(3), forms in the trigonal space group Rm, with a = 9.074(1)–9.1699(2) Å, c ...


Superconducting Properties Of Rh 9 In 4 S 4 Single Crystals, Udhara S. Kaluarachchi, Qisheng Lin, Weiwei Xie, Valentin Taufour, S. L. Bud’ko, Gordon J. Miller, Paul C. Canfield 2017 Iowa State University

Superconducting Properties Of Rh 9 In 4 S 4 Single Crystals, Udhara S. Kaluarachchi, Qisheng Lin, Weiwei Xie, Valentin Taufour, S. L. Bud’Ko, Gordon J. Miller, Paul C. Canfield

Gordon Miller

The synthesis and crystallographic, thermodynamic, and transport properties of single crystalline Rh9In4S4 were studied. The resistivity, magnetization, and specific heat measurements all clearly indicate bulk superconductivity with a critical temperature, Tc∼2.25 K. The Sommerfeld coefficient γ and the Debye temperature (ΘD) were found to be 34 mJ mol−1 K−2 and 217 K, respectively. The observed specific heat jump, ΔC/γTc=1.66, is larger than the expected BCS weak coupling value of 1.43. Ginzburg-Landau (GL) ratio of the low-temperature GL-penetration depth, λGL≈5750 Å, to the GL-coherence length, ξGL≈94 Å, is large: κ ∼60 ...


Comprehensive Silica Removal With Ferric Compounds For Industrial Wastewater Reuse, Ehren D. Baca 2017 University of New Mexico

Comprehensive Silica Removal With Ferric Compounds For Industrial Wastewater Reuse, Ehren D. Baca

Civil Engineering ETDs

Cooling towers, integrated circuit (IC) manufacture and reverse osmosis (RO) generate copious amounts of wastewater high in colloidal and reactive silica inhibiting on-site or synergistic reuse. Silica present in cooling water can reach solubility limits via evaporation and form impervious scale on heat transfer surfaces that decreases efficiency. When water is treated by RO operating at high rejection, silica forms difficult-to-remove scale on the membrane feed side in the form of glassy patches and communities of aggregate particles, inhibiting aspirations for zero liquid discharge. Current methods for silica scale mitigation include abundant dosing with chemical antiscalents or complex operating schemes ...


Evaluation Of A Filtration Sorbent For Remediation Of Arsenic In Groundwater, Clement Do 2017 California State University - San Bernardino

Evaluation Of A Filtration Sorbent For Remediation Of Arsenic In Groundwater, Clement Do

Electronic Theses, Projects, and Dissertations

A commercially available product, PURA PhosLock, was identified and evaluated for use as a sorbent to remove dissolved arsenic (As) from drinking water. Although marketed as a product to remove phosphate in aquaria, it is composed of iron oxide hydroxide (i.e., FeO(OH)), which is also known to adsorb dissolved As species from water. Arsenic was measured using standard methods and Graphite Furnace Atomic Absorption Spectroscopy. A first rough filtration test was performed to see if the PhosLock adsorbed As well. About 50 g of PhosLock was used to filter 10 L of tap water containing 100 ppb As ...


Design And Fabrication Of Nanostructures For The Enhancement Of Photovoltaic Devices, Richard M. Prevost III 2017 University of New Orleans

Design And Fabrication Of Nanostructures For The Enhancement Of Photovoltaic Devices, Richard M. Prevost Iii

University of New Orleans Theses and Dissertations

In 2012 the net world electricity generation was 21.56 trillion kilowatt hours. Photovoltaics only accounted for only 0.1 trillion kilowatt hours, less than 1 % of the total power. Recently there has been a push to convert more energy production to renewable sources. In recent years a great deal of interest has been shown for dye sensitized solar cells. These devices use inexpensive materials and have reported efficiencies approaching 12% in the lab. Here methods have been studied to improve upon these, and other, devices. Different approaches for the addition of gold nanoparticles to TiO2 films were studied ...


Oxidative C-C Bond Formation Reactivity Of High Valent Nickel And Palladium Complexes, Michael Benjamin Watson 2017 Washington University in St. Louis

Oxidative C-C Bond Formation Reactivity Of High Valent Nickel And Palladium Complexes, Michael Benjamin Watson

Arts & Sciences Electronic Theses and Dissertations

The development of both palladium and nickel catalysis over the past several decades has led to the ability to perform a multitude of C-C coupling, C-Heteroatom coupling, and C-H functionalization reactions. These reactions typically utilize a catalytic cycle involving Pd0/II/IV and Ni0/II. While using these types of catalytic cycles one can create a multitude of different hard to make bonds, it is always important to keep expanding what we view as potential catalytic intermediates to keep developing new cycles capable of new transformations. One such way to expand our knowledge of these catalytic cycles is to look ...


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