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Investigating Cationic Metal Centers For Hydroformylation, Ryan Alexander Johnson 2019 Louisiana State University and Agricultural and Mechanical College

Investigating Cationic Metal Centers For Hydroformylation, Ryan Alexander Johnson

LSU Doctoral Dissertations

Bimetallic cooperativity can potentially increase activity of reactions. This concept is another way to increase reactivity besides simply focusing on the steric and electronic effects of a ligand. A binucleating tetrasphosphine ligand has been developed to showcase bimetallic cooperativity between two rhodium metal centers. Hydroformylation is a widely used industrial process to produce aldehydes from alkenes, H2, and CO. The dirhodium catalyst, [Rh2(μ-CO)(CO)3(rac-et,ph-P4-Ph)](BF4)2,is highly active leading to favorable results when using a DMF/water solvent system, 1-hexene, 90 psi 1:1 H2/CO, and 90° C: initial ...


Facile And Efficient Synthesis Of Thiosemicarbazone Derivatives With Functionalized Pendant Amines., Anna E Davis 2019 University of Louisville

Facile And Efficient Synthesis Of Thiosemicarbazone Derivatives With Functionalized Pendant Amines., Anna E Davis

College of Arts & Sciences Senior Honors Theses

Bis-thiosemicarbazones are an important class of ligands for the synthesis of transition metal complexes with applications in medicine and electrochemistry.1,2 Among the most studied of these complexation ligands is diacetyl-2,3-bis(N4-methyl-3-thiosemicarbazone) (denoted as ATSM, 1, Figure 1).2,3 Derivatives of 1 with various amines in place of the methylamine of ATSM have previously been reported, including diacetyl (N4-methylthiosemicarbazone-N4′-dimethylthio-semicarbazone) (denoted as ATSM/DM, 2).4 In this work, we pursue the development of a library of ATSM derivatives with a variety of functionalized pendant amines with a range of electronic ...


Co Displacement In An Oxidative Addition Of Primary Silanes To Rhodium(I), Abhranil Biswas, Arkady Ellern, Aaron D. Sadow 2019 Iowa State University and Ames Laboratory

Co Displacement In An Oxidative Addition Of Primary Silanes To Rhodium(I), Abhranil Biswas, Arkady Ellern, Aaron D. Sadow

Ames Laboratory Accepted Manuscripts

The rhodium dicarbonyl {PhB(Ox(Me2))(2)Im(Mes)}Rh(CO)(2), (1) and primary silanes react by oxidative addition of a nonpolar Si-H bond and, uniquely, a thermal dissociation of CO. These reactions are reversible, and kinetic measurements model the approach to equilibrium. Thus, 1 and RSiH3 react by oxidative addition at room temperature in the dark, even in CO-saturated solutions. The oxidative addition reaction is first-order in both 1 and RSiH3, with rate constants for oxidative addition of PhSiH3 and PhSiD3 revealing k(H)/k(D) similar to 1. The reverse reaction, reductive elimination of Si-H from {PhB ...


High Thermoelectric Efficiency In Monolayer Pbi2 From 300 K To 900 K, Bo Peng, Haodong Mei, Hezhu Shao, Ke Xu, Gang Ni, Qingyuan Jin, Costas M. Soukoulis, Heyuan Zhu 2019 Fudan University

High Thermoelectric Efficiency In Monolayer Pbi2 From 300 K To 900 K, Bo Peng, Haodong Mei, Hezhu Shao, Ke Xu, Gang Ni, Qingyuan Jin, Costas M. Soukoulis, Heyuan Zhu

Ames Laboratory Accepted Manuscripts

By using a first-principles approach, monolayer PbI2 is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different scattering mechanisms. The mobility is mainly limited by the deformation-potential interaction with long-wavelength acoustic vibrations at low carrier concentrations. At high concentrations, ionized impurity scattering becomes stronger. The electrical conductivity and Seebeck coefficient are calculated accurately over various ranges of temperature and carrier concentration. The lattice thermal conductivity of PbI2, 0.065 W m−1 K−1 at 300 K, is the lowest among other 2D thermoelectric ...


Metal-Assisted Hydrolysis Reactions Involving Lipids: A Review, Dominique E. Williams, Kathryn B. Grant 2019 University of Richmond

Metal-Assisted Hydrolysis Reactions Involving Lipids: A Review, Dominique E. Williams, Kathryn B. Grant

Chemistry Faculty Publications

This report covers major advances in the use of metal ions and complexes to hydrolyze ester and phosphate ester lipid bonds. These metal-based Lewis acids have been investigated as catalysts to isolate fatty acids from biological sources, as probes to study phospholipid bilayer properties, as tools to examine signal transduction pathways, and as lead compounds toward the discovery of therapeutic agents. Metal ions that accelerate phosphate ester hydrolysis under mild conditions of temperature and pH may have the potential to mimic phospholipase activity in biochemical applications.


Development Of In Situ Forming Hydrogels For Intra-Articular Drug Delivery, Andy Prince 2019 The University of Western Ontario

Development Of In Situ Forming Hydrogels For Intra-Articular Drug Delivery, Andy Prince

Electronic Thesis and Dissertation Repository

Hydrogels are 3-dimensional crosslinked polymer networks that can absorb significant amounts of water. The physical properties associated with hydrogels affords them resemblance to biological tissues making them good candidates for biomedical applications. Many pharmaceuticals, specifically non-steroidal anti-inflammatory drugs (NSAIDs), have poor aqueous solubility, which limits their bioavailability and efficacy. People suffering from chronic osteoarthritis (OA) are required to frequently take large doses to mitigate pain, which can lead to serious side effects. Hydrogels are good strategies to deliver NSAIDs via articular injection because they can form solid gels in situ. This thesis describes the synthesis, formulation, mechanical testing, in vitro ...


The Synthesis Of Ferrocene-Based Ionic Liquids, Stephen Petrochko 2019 The University of Akron

The Synthesis Of Ferrocene-Based Ionic Liquids, Stephen Petrochko

Williams Honors College, Honors Research Projects

Ionic liquids are compounds which are held together through ionic interactions, and can be classified as salts. However, while most salts have very high melting temperatures, ionic liquids are a class of compounds that can melt at very low temperatures, often at room temperatures. Ionic liquids can have optimal electronic properties for electrochemical applications, particularly for the easy transport of charges. Some new materials are being explored for the development of ionic liquids; one of these materials is ferrocene. Varying the substituents which are attached to ferrocene may produce a material that can be used as an electrolyte in energy ...


The Effects Of Cationic Charges In Metal-Ligand Cooperativity, Samuel Mccollom 2019 University of Pennsylvania

The Effects Of Cationic Charges In Metal-Ligand Cooperativity, Samuel Mccollom

Publicly Accessible Penn Dissertations

The utility of metal ligand cooperativity has demonstrated great promise in the ability to activate strong bonds under mild conditions. The work described below endeavors to contribute to this field through two thrusts: 1. Exploiting a chelating phosphinimine ligand designed to take advantage of the electron density at the phosphinimine nitrogens, caused by zwitterionic character of the phosphinimine, to aid in catalytic applications. 2. The development of ligands that can pre-form heterobimetallic clusters for combined action toward strong-bond activation chemistry. To this end, two ligand designs were studied. The first is a set of novel tren-based tris(phosphinimine) ligands (P3tren ...


Low-Valent Synthons Of Titanium : Investigations On Structure-Reactivity Relationships, Rolando Aguilar 2019 University of Texas at El Paso

Low-Valent Synthons Of Titanium : Investigations On Structure-Reactivity Relationships, Rolando Aguilar

Open Access Theses & Dissertations

Strategies for the functionalization of abundant, small molecules into products with added value provide a powerful approach to address environmental sustainability issues. Dinitrogen (N2), and carbon oxides (CO, CO2), are examples of the ample, yet, underutilized atmospheric feedstock of nitrogen and carbon building blocks to produce a variety of chemicals. Although, potentially valuable, small molecules are inert under most conditions, and as such, their industrial activation often requires heterogeneous catalysts operated under high pressures (200 atm) and temperatures (450-600 ºC).

To this end, great efforts in synthetic inorganic chemistry have been devoted to the generation of well-defined and highly reactive ...


Palladium Complexes Bearing Κ²-N,N And Κ³-N,N,O Pendant Amine Bis(Phenolate) Ligands, Brendan J. Graziano, Eric M. Collins, Nathaniel C. McCutcheon, Claire L. Griffith, Nicole M. Braunscheidel, Trilisa M. Perrine, Bradley M. Wile 2019 Ohio Northern University

Palladium Complexes Bearing Κ²-N,N And Κ³-N,N,O Pendant Amine Bis(Phenolate) Ligands, Brendan J. Graziano, Eric M. Collins, Nathaniel C. Mccutcheon, Claire L. Griffith, Nicole M. Braunscheidel, Trilisa M. Perrine, Bradley M. Wile

Chemistry and Biochemistry Faculty Scholarship

The synthesis and characterization of ten new palladium(II) amine bis(phenolate) complexes is reported. Solution and single-crystal X-ray diffraction studies reveal the presence of both κ2-N,N and κ3-N,N,O binding modes in these square planar complexes. For complexes with sterically less demanding phenolate donors, addition of external acidic or basic reagents allows for the selective masking of a coordination site at Pd. Complexes bearing bulky cumyl substituents on phenolate donors exhibited unusual 1H NMR spectroscopic features that are consistent with an anagostic interaction with the palladium center. Computational analysis at the ωB97X-D ...


Synthesis And Advanced Spectroscopy Of New And Emerging Energy Materials, Bryan Anthony Rosales 2019 Iowa State University

Synthesis And Advanced Spectroscopy Of New And Emerging Energy Materials, Bryan Anthony Rosales

Graduate Theses and Dissertations

As the global population increases and our dependence on technology grows, we need to

develop technologies that can generate energy cleanly and efficiently without releasing harmful

pollutants into the environment. This thesis describes the synthesis and characterization of new

and emerging solar cell materials including methylammonium lead mixed halide perovskites,

cesium germanium halide perovskites, and alkali bismuth dichalcogenides.

We begin by characterizing the methylammonium lead mixed halide perovskites by 207Pb

solid state nuclear magnetic resonance (ssNMR) spectroscopy. When these materials are prepared

in solution, we observe the presence of dopants and semicrystalline phases that survive and persist

even upon annealing ...


Novel Dna Origami Based Lateral Flow Assay Development, Adrienne Walker 2019 Marshall University

Novel Dna Origami Based Lateral Flow Assay Development, Adrienne Walker

Theses, Dissertations and Capstones

Lateral flow assays (LFA) are used for point-of-care qualitative diagnostics of an analyte of interest, often in non-laboratory environments. Traditionally, the format of a lateral flow assay is to utilize immobilized antibodies on a membrane as the capture probe in conjunction with a reporting immunological recognition system for an analyte captured between them in a sandwich format. However, there are several shortcomings of antibodies which recommend their replacement with other recognition elements, if possible. The research described in this thesis was directed toward using several of the inherent properties of DNA based Origami nanostructures to enable the construction of DNA ...


Reactivity Of Molybdenum And Tungsten Sulfido Complexes With First-Series Transition Metals, Khalil Mudarmah 2019 Cleveland State University

Reactivity Of Molybdenum And Tungsten Sulfido Complexes With First-Series Transition Metals, Khalil Mudarmah

ETD Archive

Ammonium tetrathiomolybdate (ATTM) is an important compound in bioinorganic chemistry, with medicinal applications. Metal complexes of sulfur-containing ligands have been widely used as building block in biology and inorganic chemistry. This project aims to increase the number of Mo-S and W-S complexes that may contribute to fields such as bioinorganic and medicinal chemistry, by the preparation of heterometallic complexes containing both Mo or S and a metal of the first transition series. The homobimetallic complex anion salts (Et4N)2[Mo2(S)2(μ-S)2(edt)2] (1) and (Et4N)2[W2(S)2(μ-S)2(edt)2] (2) have been ...


Coordination Chemistry Of N,N’- Azodoxides, Lakshmi Balaraman 2019 Cleveland State University

Coordination Chemistry Of N,N’- Azodoxides, Lakshmi Balaraman

ETD Archive

The coordination chemistry of nitric oxide (NO) with transition metals has been extensively investigated, but that of organic NO derivatives as ligands less so. Some nitrosoalkanes RNO and nitrosoarenes ArNO are in equilibrium with dimeric species known as N,N'–azodioxides, R(O)NN(O)R or Ar(O)NN(O)Ar. The cis diastereomers of azodioxides have been proposed to act as bidentate chelating ligands for both main-group and transition metals, but only three azodioxide complexes, a dicationic iron (II) complex, a neutral scandium (III) complex, and a dicationic calcium (II) complex, have thus far been structurally characterized before ...


Investigations Of Sulfur-Silver Interactions And Mass Transport On Silver And Gold Surfaces, Peter Michael Spurgeon 2019 Iowa State University

Investigations Of Sulfur-Silver Interactions And Mass Transport On Silver And Gold Surfaces, Peter Michael Spurgeon

Graduate Theses and Dissertations

Adsorbates such as sulfur and oxygen can strongly affect metal transport on coinage metal surfaces. It has been proposed that the formation of metal-additive complexes aid in the enhancement of metal island coarsening. Our focus is solely on additive sulfur. We examined the interactions between sulfur and three different coinage metal surfaces at a very low temperature (5K) and low sulfur coverages to determine if M-S complexes formed under specific conditions. Our primary experimental technique is scanning tunneling microscopy (STM). The three surface studied were Ag(100), Ag(110), and Cu(110). On Ag(100) and Cu(110), only sulfur ...


Application Of The Principle Of Hard And Soft Acids And Bases To Mechanisms Of Bioinorganic Reactions -Monograph-, Tanja V. Soldatović 2019 Novi Pazar State University, Serbia

Application Of The Principle Of Hard And Soft Acids And Bases To Mechanisms Of Bioinorganic Reactions -Monograph-, Tanja V. Soldatović

Science and Mathematical Science

In this monograph, the influence of HSAB principle on preference of central metal ions to biologically relevant molecule has been discussed. Taking into account the author’s scientific work on investigations the kinetics and mechanism of interaction between transition metal-based compounds with potential antitumor activity, such as Pt(II), Pd(II) (soft acids) and Zn(II) and Cu(II) (intermediate acids) and biomolecules, a review of the scientific results in this field has been made. Author for more than two decades, investigate substitution processes of monofunctional, bifunctional and dinuclear complexes of platinum(II), palladium(II), lately, zinc(II) and copper ...


Functionalized Carbon Nanotube Adsorption Interfaces For Electron Transfer Studies Of Galactose Oxidase, Mulugeta B. Wayu, Michael J. Pannell, Najwa Labban, William S. Case, Julie A. Pollack, Michael C. Leopold 2019 University of Richmond

Functionalized Carbon Nanotube Adsorption Interfaces For Electron Transfer Studies Of Galactose Oxidase, Mulugeta B. Wayu, Michael J. Pannell, Najwa Labban, William S. Case, Julie A. Pollack, Michael C. Leopold

Chemistry Faculty Publications

Modified electrodes featuring specific adsorption platforms able to access the electrochemistry of the copper containing enzyme galactose oxidase (GaOx) were explored, including interfaces featuring nanomaterials such as nanoparticles and carbon nanotubes (CNTs). Electrodes modified with various self-assembled monolayers (SAMs) including those with attached nanoparticles or amide-coupled functionalized CNTs were examined for their ability to effectively immobilize GaOx and study the redox activity related to its copper core. While stable GaOx electrochemistry has been notoriously difficult to achieve at modified electrodes, strategically designed functionalized CNT-based interfaces, cysteamine SAM-modified electrode subsequently amide-coupled to carboxylic acid functionalized single wall CNTs, were significantly more ...


Halogen Bonding Interactions For Aromatic And Non-Aromatic Explosive Detection, Arjun K. A. Jaini, Lillian B. Hughes, Michael K. Kitimet, Kevin John Ulep, Michael C. Leopold, Carol A. Parish 2019 University of Richmond

Halogen Bonding Interactions For Aromatic And Non-Aromatic Explosive Detection, Arjun K. A. Jaini, Lillian B. Hughes, Michael K. Kitimet, Kevin John Ulep, Michael C. Leopold, Carol A. Parish

Chemistry Faculty Publications

Improved sensing strategies are needed for facile, accurate and rapid detection of aromatic and nonaromatic explosives. Density functional theory was used to evaluate the relative binding interaction energies between halogen-containing sensor model molecules and nitro-containing explosives. Interaction energies ranged from –18 to –14 kJ/mol and highly directional halogen bonding interactions were observed with bond distances ranging between 3.0 and 3.4 Å. In all geometry optimized structures, the sigma-hole of electropositive potential on the halogen aligned with a lone pair of electrons on the nitro-moiety of the explosive. The computational results predict that the strongest interactions will occur ...


Kinetic Study And Mechanochemical Syntheses Of Α- And Β- Isomers Of Ditetradecyl 2,2'-Bipyridine-4,4'- Dicarboxylate Complexes Of Palladium And 1,3-Dimethyl Benzimidazolium Iodide, Alexandra Nicole Underwood Ms 2019 Murray State University

Kinetic Study And Mechanochemical Syntheses Of Α- And Β- Isomers Of Ditetradecyl 2,2'-Bipyridine-4,4'- Dicarboxylate Complexes Of Palladium And 1,3-Dimethyl Benzimidazolium Iodide, Alexandra Nicole Underwood Ms

Murray State Theses and Dissertations

Mechanochemistry involves milling reagents to induce reactions and is considered a greener alternative to solution-based synthesis. This work will address the mechanochemical syntheses of the α- and β-isomers of ditetradecyl 2,2'-bipyridine-4,4'- dicarboxylate complexes of palladium as well as the kinetics of these reactions. This work will also address the improved mechanochemical synthesis of 1,3-dimethyl benzimidazolium iodide as well as its kinetics.

The study of ditetradecyl 2,2'-bipyridine-4,4'-dicarboxylate complexes of palladium utilized 1H NMR spectroscopy for kinetic analysis. The total reaction completion time for PdLα14I2 was 55 minutes while ...


Oxidative Depolymerization Of Lignin To Low Molecular Weight Aromatics, Yang Song 2019 University of Kentucky

Oxidative Depolymerization Of Lignin To Low Molecular Weight Aromatics, Yang Song

Theses and Dissertations--Chemistry

To date, most lignocellulosic biorefinery strategies have focused on optimizing conversion of cellulose to ethanol, leaving lignin as an underutilized biomass constituent. Lignin is engineered by nature with the intent to protect plants from chemical and biological attack; this leaves lignin with high structural irregularity and recalcitrance, rendering conversion of the lignin macromolecule to valuable products particularly challenging. Nevertheless, given that the economics of cellulosic ethanol production are strongly dependent on the value that can be obtained for the lignin co-product, the successful valorization of lignin is a crucial step in the transition towards a bio-based economy.

This thesis focuses ...


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