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A Comparative Study Of Two Nickel-Based Suzuki-Miyaura Hybrid Molecular Catalysts, Mollie Morrow 2022 University of South Carolina - Columbia

A Comparative Study Of Two Nickel-Based Suzuki-Miyaura Hybrid Molecular Catalysts, Mollie Morrow

Senior Theses

Two molecular nickel-based catalysts, (2,2’bipyridine-4,4’-carboxylic acid)nickel(II) chloride and (2,2'-bipyridine-4,4'-diamidopropylsilatrane)nickel(II) chloride, were synthesized and subsequently attached to a solid support in the form of amorphous silicon dioxide to create two hybrid molecular/heterogeneous catalysts. Characterization using ICP-MS and ATR-FTIR confirms that both catalysts are bonded to the SiO2 support. The catalysts were both able to catalyze a Suzuki-Miyarua cross-coupling which their molecular counterparts were unable to; the carboxylate catalyst was able to achieve yields of 10% and the silatrane catalyst achieved yields of up to 50%. Post-reaction analysis indicated that while some catalyst desorption occurred in both complexes, active catalytic species …


Synthetic, Photophysical, And Catalytic Studies Of Light-Harvesting Macrocyclic Complexes, Fox Bratcher 2022 Western Kentucky University

Synthetic, Photophysical, And Catalytic Studies Of Light-Harvesting Macrocyclic Complexes, Fox Bratcher

Masters Theses & Specialist Projects

Chromophores are an important class of compounds in Nature and industry, with several hundred thousand tons produced annually as dyes and pigments. Alone, these compounds absorb light unto themselves; however, several of these compounds can be combined to produce a beneficial cascading transfer of energy to a core chromophore.

In this study, photophysical properties of several covalent and axially borondipyrromethene (BODIPY)-conjugated complexes of porphyrin and salphen scaffolds have been evaluated in a series of emission and catalytic studies. In the porphyrin systems, a beneficial excited energy transfer (EET) from the BODIPY moieties to the porphyrin core was observed; however, only …


Synthesis Of Phosphonate-Based Diimide Ligands, Kenya V. Medina, Adelani Pius 2022 St. Mary's University

Synthesis Of Phosphonate-Based Diimide Ligands, Kenya V. Medina, Adelani Pius

Honors Program Theses and Research Projects

There has been a resurged interest in the synthesis of metal-organic frameworks because of their potential applications in energy production and drug delivery. Although diimides are insoluble in aqueous solutions, the addition of phosphonic acid allows the complex to be water soluble, which greatly increases their application. Therefore, the creation of a hybrid metal-organic complex by the addition of phosphonic groups to diimide ligands can result in a polar porous compound. In this project the ligand design included the use of dianhydrides including pyromellitic dianhydride, naphthalenetetracarboxylic dianhydride, perylenetetracarboxylic dianhydride, and biphenyl-tetracarboxylic acid dianhydride. These dianhydride precursors were refluxed under argon …


Solid State Nmr Spectroscopic Characterization Of Metal Organic Frameworks, Vinicius Martins 2022 The University of Western Ontario

Solid State Nmr Spectroscopic Characterization Of Metal Organic Frameworks, Vinicius Martins

Electronic Thesis and Dissertation Repository

Metal-organic frameworks are porous organic-inorganic materials that have attracted enormous attention due to their promising capabilities for several technologies, including carbon dioxide capture and storage, gas separation, and heterogeneous catalysis. The performance of MOFs for these applications is directly linked to their properties and, by extension, structures. Therefore, it is essential to understand the structure – property relationship. Solid-state NMR (SSNMR) spectroscopy is a technique that provides complementary information to X-ray diffraction-based techniques. SSNMR can provide short-range information around the NMR-active nucleus of interest. Furthermore, SSNMR can provide additional information regarding host-guest interactions and dynamics of adsorbed molecules, which play …


O-Sulfonamidophenol Ligands And Derivatives For F-Element Sensing, Complexation, And Extraction From Alkaline High-Level Waste, Oluwaseun William Adedoyin 2022 Florida International University

O-Sulfonamidophenol Ligands And Derivatives For F-Element Sensing, Complexation, And Extraction From Alkaline High-Level Waste, Oluwaseun William Adedoyin

FIU Electronic Theses and Dissertations

The accumulated (>100 Mgal) alkaline high-level waste (HLW), which is a legacy of nuclear weapons manufacturing during the cold war era, is an issue of environmental concern that has presented reprocessing challenges, due to its complex physicochemical properties and the presence of 137Cs, 90Sr, and long-lived actinides.

This study is focused on o-sulfonamidophenol derivatives bearing electron-rich O- and N- donor sites (when deprotonated in alkaline conditions) for effective complexation, sensing, and extraction of f-elements from highly alkaline solutions. Using Ln(III) as experimental surrogates for An(III), a family of o-sulfonamidophenol ligands (L1H2 – L4H2 …


Tailoring Interfaces And Composition For Stable And Efficient Perovskite Solar Cells, Hamza Javaid 2022 University of Massachusetts Amherst

Tailoring Interfaces And Composition For Stable And Efficient Perovskite Solar Cells, Hamza Javaid

Doctoral Dissertations

Metal halide perovskite solar cells (PSCs) have revolutionized the field of thin film photovoltaics. Within a decade, the power conversion efficiencies (PCEs) have increased at a phenomenal rate, rising from 3.8% to more than 25% in single-junction devices, moving them ahead of the current silicon-based technology. The high efficiencies of perovskite solar cells (PSCs) and their other unique properties arise from a combination of organic and inorganic components and electronic-ionic conduction, making them excellent candidates for a plethora of applications. However, PSCs face a significant—and ironic—roadblock to commercialization: these light-harvesting materials degrade under sunlight—the very condition they would need …


Transition Metal Phosphides For High Performance Electrochemical Energy Storage Devices, Amina Saleh 2022 American University in Cairo

Transition Metal Phosphides For High Performance Electrochemical Energy Storage Devices, Amina Saleh

Theses and Dissertations

Electrochemical energy storage technologies are nowadays playing a leading role in the global effort to address the energy challenges. A lot of attention has been devoted to designing hybrid devices known as supercapatteries which combine the merits of supercapacitors (high power density) and rechargeable batteries (high energy density). Transition metal phosphides (TMP) are a rising star for supercapattery anode materials thanks to their high conductivity, metalloid characteristics, and kinetic favorability for fast electron transport. Herein, new TMP-based materials were synthesized for use as supercapattery positive electrodes, via a multifaceted approach to yield devices enjoying concurrently high power and energy densities. …


Synthesis And Characterization Of Ruthenium Complexes And Their Potential And Photosensitizers For Photodynamic Therapy, Keit Dine 2022 Loyola University Chicago

Synthesis And Characterization Of Ruthenium Complexes And Their Potential And Photosensitizers For Photodynamic Therapy, Keit Dine

Master's Theses

Cancer is one of the leading causes of death in the world with over 10 million people dying of the disease every year. Inorganic complexes supported by platinum metal centers are often used in cancer treatment. However, these complexes lack selectivity for tumor cells. As such, other alternatives to platinum have been explored. Ruthenium (Ru) complexes are one of the most promising candidates due to their ability to be used as photosensitizing drugs in photodynamic therapy. Herein, we report the design, synthesis, and characterization of two novel ruthenium-based complexes. One compound is a Ru(II) homoleptic complex, while the other is …


Synthesis And Modeling Of Manganese Ferrite Nanoparticles For Magnetic Hyperthermia Applications, Margaret E. Thornton 2022 Virginia Commonwealth University

Synthesis And Modeling Of Manganese Ferrite Nanoparticles For Magnetic Hyperthermia Applications, Margaret E. Thornton

Theses and Dissertations

Biologically targeted magnetic hyperthermia (MH) is a promising cancer therapeutic that is both non-invasive and has the potential to serve as a single-modality cancer treatment. MH operates through the elevation of temperatures between 40-43 °C to induce apoptosis in malignant tumor cells, while the small size of the magnetic nanoparticles preserves the healthy surrounding tissue. At present, MH is limited by low heating efficiency and heterogenous outcomes, and treatment requires direct-injection of the nanoparticles, excluding deep-tissue and metastatic tumors from the therapy. The most popular candidates for MH are the spinel ferrites iron oxide and manganese iron oxide (MFO). These …


Synthesis, Characterization, And Activation Of Pyridine Dipyrrolide Supported Vanadium-Nitrogen Multiple Bonds, Jordan Cruz Martinez 2022 West Virginia University

Synthesis, Characterization, And Activation Of Pyridine Dipyrrolide Supported Vanadium-Nitrogen Multiple Bonds, Jordan Cruz Martinez

Graduate Theses, Dissertations, and Problem Reports

The chemistry of coordination complexes of vanadium supported by pyridine di-pyrrolide pincer ligands was probed via the synthesis and investigation of a variety of compounds from the trivalent starting material, (MesPDPPh)VCl(thf)2. Under reducing conditions and subsequent addition of terpyridine, a redox transfer series (1-, 0, 1+) stemming from the neutral product (MesPDPPh)V(terpy) was isolated and characterized by X-ray crystallography. The precise bond lengths, in conjunction with bulk magnetic susceptibility, allowed for a detailed study of the redox non-innocence of polypyridyl ligands in these systems.

Metathesis of the halide starting material …


Pascoite Minerals And Potential Application Of Nmr Spectroscopy, Craig C. McLauchlan, Beth Trent-Ringer, Debbie C. Crans 2022 Illinois State University

Pascoite Minerals And Potential Application Of Nmr Spectroscopy, Craig C. Mclauchlan, Beth Trent-Ringer, Debbie C. Crans

Faculty Publications – Chemistry

The 20 minerals encompassing the pascoite family of decavanadate isopolyanion-containing [V10O28]6− minerals include a few minerals, such as rakovanite, that have been described as containing a protonated decavanadate anion. Rakovanite was originally assigned the formula Na3[H3V10O28]•15H2O and now is redefined with an ideal formula (NH4)3Na3[V10O28]•12H2O. Nuclear magnetic resonance (NMR) and particularly 51V NMR spectroscopy is an informative method used to describe the protonation state and speciation in both solid and solution states …


The Synthesis And Characterization Of Pb(Ii) Cyanoximates, Patricia McDaniel 2022 Missouri State University

The Synthesis And Characterization Of Pb(Ii) Cyanoximates, Patricia Mcdaniel

MSU Graduate Theses

A new series of Pb(II) cyanoximates were synthesized and characterized by elemental analysis (C, H, N, S), IR spectroscopy, thermal analysis, and X-ray crystallography. The goal was to synthesize compounds with a PbL2 (L= selected known chelating cyanoximes) composition for use as potential new non-linear optical (NLO) materials, specifically second harmonic generators (SHG), which must belong to non-centrosymmetric space groups. A desktop procedure using Pb2+ is chosen due to its typically active 6s2 lone pair of electrons, which are known to distort central polyhedra. A 1:2 ratio of Pb(II) to ligand were used to synthesize bulk products …


S-Type Stars: Lao Line List For The B²Σ⁺-X²Σ⁺ Band System, P. F. Bernath, Randika Dodangodage, J. Liévin 2022 Old Dominion University

S-Type Stars: Lao Line List For The B²Σ⁺-X²Σ⁺ Band System, P. F. Bernath, Randika Dodangodage, J. Liévin

Chemistry & Biochemistry Faculty Publications

LaO bands are a characteristic feature in the spectrum of cool S-type stars. La is made primarily by the s-process during the asymptotic giant branch phase of stellar evolution. The B2Σ+–X2Σ+ and A2Π–X2Σ+ band systems can be used to determine the La abundances in cool S stars. The bands of the B2Σ+–X2Σ+ with v' and v" ⩽ 5 have been rotationally analyzed from an emission spectrum from a carbon furnace. Line strengths are calculated using an ab initio transition dipole …


Electrocatalytic Processes For Energy Storage & Conversion, APURV SAXENA 2022 Missouri University of Science and Technology

Electrocatalytic Processes For Energy Storage & Conversion, Apurv Saxena

Doctoral Dissertations

"The continuous excessive usage of fossil fuels has resulted in its fast depletion leading to an escalating energy crisis as well as several environmental issues leading to increased research towards sustainable energy conversion. Electrocatalysts play crucial role in the development of numerous novel energy conversion devices including fuel cells and solar fuel generators.

High-efficiency and cost-effective catalysts are required for large-scale implementation of these new devices. Over the last few years transition metal chalcogenides have emerged as highly efficient electrocatalysts for several electrochemical devices such as water splitting, carbon dioxide electroreduction and, solar energy converters. These transition metal chalcogenides exhibit …


Antiviral Effects Of Metalloshielding: Differential Antiviral Activity Of Polynuclear Platinum And Cobalt Compounds, Mary Zoepfl 2022 Virginia Commonwealth University

Antiviral Effects Of Metalloshielding: Differential Antiviral Activity Of Polynuclear Platinum And Cobalt Compounds, Mary Zoepfl

Theses and Dissertations

The majority of antiviral drug development has focused on virus-specific discovery targeting discrete steps in the individual life cycles. Although great strides have been made for a number of clinically relevant diseases such as human immunodeficiency virus, influenza virus, and hepatitis B, broad spectrum antivirals do not exist. Broad spectrum antivirals would offer (1) treatment for viruses without specifically-targeted antivirals, (2) treatment for viruses which have developed resistance to their available treatments, and (3) a rapidly deployable treatment option in viral epidemics. Many viruses including human cytomegalovirus (HCMV), HIV, and SARS-CoV-2. rely on heparan sulfate (HS), a highly sulfated glycosaminoglycan …


Pd-Based Photocatalysts For Heck C-C Cross-Coupling Reactions, Suha Ali Alshehri 2022 Eastern Illinois University

Pd-Based Photocatalysts For Heck C-C Cross-Coupling Reactions, Suha Ali Alshehri

Masters Theses

Heck C-C cross-coupling reaction has been widely employed in synthetic organic chemistry because of its high efficiency and simplicity, however the conventional Heck C-C cross-coupling reaction conditions involve the use of an expensive toxicant phosphine-ligated palladium complexes, and high temperature. To address these drawbacks, a highly efficient, homogeneous photocatalyst based on BODIPY for the Heck C-C cross-coupling reactions of aryl iodide and methyl acrylate in DMF solvent under inert conditions has been developed. The 4-Py-BDP-Pd, 3-Py-BDP-Pd and, 2-Py-BOD-Pd catalysts were synthesized and purified using column chromatography. The optical properties of products and intermediates were studied by UV/vis absorption and fluorescence …


Multilevel Computational Investigation Into The Dynamics And Reaction Mechanisms Of Non-Heme Iron And 2-Oxoglutarate Dependent Enzymes, Shobhit Sanjeev Chaturvedi 2022 Michigan Technological University

Multilevel Computational Investigation Into The Dynamics And Reaction Mechanisms Of Non-Heme Iron And 2-Oxoglutarate Dependent Enzymes, Shobhit Sanjeev Chaturvedi

Dissertations, Master's Theses and Master's Reports

Computational chemistry methods have been extensively applied to investigate biological systems. This dissertation utilizes a multilevel computational approach to explore the dynamics and reaction mechanisms of two groups of enzymes belonging to non-heme Fe(II) and 2-oxoglutarate (2OG) dependent superfamily – histone lysine demethylases from class 7 and ethylene forming enzyme (EFE). Chapter 2 uncovers the role of conformational dynamics in the substrate selectivity of histone lysine demethylases 7A and 7B. The molecular dynamics (MD) simulations of the two enzymes revealed the importance of linker flexibility and dynamics in relative orientations of the reader (PHD) and the catalytic (JmjC) domains. Chapter …


Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell 2022 Claremont Colleges

Using Powder Diffraction To Give Insight Into Structures Of Ir2(Diisocyanomenthane)4x2 [Dimen] (X = Cl; Pf6; Bph4), Mairead Brownell

Scripps Senior Theses

Ir2(dimen)42+ (dimen = 1,8-diisocyanomenthane) has been studied extensively as model compound to better understand catalysis of photochemical reactions. Although Ir2(dimen)42+ has been used primarily to observe the photophysical changes of metal-metal transitions, it gives great insight into the transitions that allow other d8-d8 metal complexes to undergo photochemical processes and generate hydrogen gas. The large visible range by which Ir2(dimen)42+ (1) can be electronically excited in solution is indicative of its two solution phase ground states, which interestingly have been hypothesized to resemble two unique packing structures observed in the powder state. In this study, the powder diffraction patterns of …


Dirhenium Compounds Containing The Diphosphine Ligands Ph2pch2pph2, Ph2pch(Cn)Pph2, Or Ph2pch(Ch3)Pph2: A Comparative Study, Hannah C. Arthur 2022 Hollins University

Dirhenium Compounds Containing The Diphosphine Ligands Ph2pch2pph2, Ph2pch(Cn)Pph2, Or Ph2pch(Ch3)Pph2: A Comparative Study, Hannah C. Arthur

Undergraduate Honors Theses

When M2L10 complexes containing two rhenium(III) atoms in a quadruple bond react with an excess of the diphosphine ligand Ph2PCH2PPh2, the bond order decreases, and the rhenium is reduced to rhenium(II). When two diphosphine ligands are bonded to the dirhenium center, they can adopt a trans-trans, trans-cis, or cis-cis configuration. NMR spectra of compounds that adopt the cis-cis arrangement show unusually large downfield shifts for one of the bridgehead methylene hydrogens (P-CH2-P). To understand the unusual chemical shift, the hydrogens first have to be assigned. The strategy for …


Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary 2022 West Virginia University

Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary

Graduate Theses, Dissertations, and Problem Reports

A thorough study of photoluminescent molecules involving the pyridine polypyrrole(ide) ligand platform has been conducted. A detailed analysis on speciation of the proligand H2(MesPDPPh) (H2MesPDPPh = 2,6-bis(5-mesityl-3-phenyl-1H-pyrrol-2-yl)-pyridine) and its dilithium salt Li2(MesPDPPh) revealed temperature- and solvent-dependent effects. These molecules, along with the hydrochloric acid adduct [H3(MesPDPPh)]Cl were found to exhibit short-lived photoluminescence in both tetrahydrofuran and benzene solution. These findings confirm the hypothesis that heavy-atom involvement is crucial for the favorable photophysical properties observed for the Zr(PDP)2 …


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