Inorganic Chemistry Commons^™

N–((2–Acetylphenyl)Carbamothioyl)Benzamide: Synthesis, Crystal Structure Analysis, And Theoretical Studies, Akin Oztaslar, Hakan Arslan

Karbala International Journal of Modern Science

N–((2–Acetylphenyl)carbamothioyl)benzamide has been synthesized and characterized. The molecular conformation of the investigated compound is stabilized by C16–H16B⋅⋅⋅O2ⁱ (i: 1+x, y, z) intermolecular and C14–H14⋅⋅⋅S1, N2–H2⋅⋅⋅O2, and N2–H2⋅⋅⋅O1 intramolecular H–bonds. All DFT calculations have been implemented at the B3LYP level with the 6–311G(d,p) basis set. The optimized molecular structure parameters have been compared with the experimental one in the solid phase. The energy gap, global chemical reactivity descriptor parameters, MEP, Fukui functions, DoS, NLO, and NBO analysis were also computed and investigated. The intermolecular interactions and their energies are evaluated using Hirshfeld surface and energy framework analyses. To determine …

Tio2 Crystallization At Room Temperature And Preparation Of Transparent Carbon Counter Electrode For Low-Cost Dye-Sensitized Solar Cells, Muhammad Iqbal Syauqi, Afiten Rahmin Sanjaya, Mohammad Jihad Madiabu, Munawar Khalil, Jarnuzi Gunlazuardi

Makara Journal of Science

We developed a low-cost dye-sensitized solar cell (DSSC) using TiO₂ fabricated via rapid breakdown anodization (RBA) and ultrafast room-temperature crystallization (URTC). The prepared TiO₂ was deposited on a self-made fluorine-doped tin oxide (FTO) conductive glass, and the FTO/TiO₂ system was sensitized using curcumin dye. The DSSC was constructed by sandwiching the FTO/TiO₂/curcumin electrode with an I⁻/I₂ electrolyte and a transparent carbon counter electrode prepared using a liquid–liquid interface system. The characterization results showed that the TiO₂ freshly prepared via URTC was transformed into an anatase crystalline phase, which exhibited a 3.10 …

Sers For The Detection Of Trace Materials, Omari Kirkland

Dissertations, Theses, and Capstone Projects

In this dissertation are presented three projects that contribute to the body of research on SERS in the forensic, heritage, and semiconductor fields. The first project, Charge-Transfer mapping on GaN/Ag, a silver-decorated nanopillar semiconductor substrate fabricated from the GaN is used with the Raman probe Rhodamine 6 G (R6G) to map the effect of the nanofeatures on the CT resonance. The second project, in collaboration with Marco Leona from the Metropolitan Museum of Art, explores the use of AgNIFs to identify colorants used on textile fiber samples from four 19th century works of Japanese art. The final project analyzes the …

Microwave Synthesis And Photophysical Characterization Of Heteroleptic Iridium Complexes For Applications In Oleds And Lecs, Allyson Dixon

Seton Hall University Dissertations and Theses (ETDs)

A series of heteroleptic, iridium-based ionic transition metal complexes (ir-iTMCS), with the purpose to serve as potential components of OLED and LEC devices, were synthesized through a green, combinatorial-based approach. This work utilized a microwave reactor in order to bring our research into closer alignment with the tenets of green chemistry. The aim of this research was to assess the effects of structural differences, specifically steric crowding, on the photophysical characteristics of the complexes. The radiative quantum efficiencies (Φ_f) and excited state lifetimes (τ ) of the series of Ir-iTMCs were investigated. The rates of radiative (k_{r …}

Investigating Reactivity Of Artificial Copper Peptides With Small Molecules, Allyson Bryant

Honors Theses

The design of artificial enzymes has been a topic of significant interest in the field of biochemistry, as they can provide new opportunities for catalytic processes and drug development. De novo protein design has emerged as a promising approach to create such enzymes, and the study of metalloproteins, particularly copper-binding peptides, has become a focus of this research. This thesis investigates the reactivity of a mutated copper-binding peptide, I5A-3SCC, with oxygen and its implications in the development of artificial enzymes.

The parent peptide, 3SCC, was mutated by replacing Isoleucine residues with smaller Alanine side chains, which was hypothesized to enhance …

Halide Exchange And Transport In Halide Perovskite Lattices, Temban Acha Billy

Student Research Projects, Dissertations, and Theses - Chemistry Department

In recent years, metal-halide perovskites (MHPs) have risen quickly to prominence as promising materials across a variety of fields, from photovoltaics to optoelectronics in general. We show here a facile solution growth for creating a variety of mixed halide MAPbBr_3-xI_x crystals, which we will use to study halide exchange and transport in halide perovskites. We generated a calibration curve between the optical response and chemical composition in mixed Br/I MHPs at room temperature. All mixed Br/I MHP crystals were subjected to measurements of photoluminescence (PL) and Raman spectroscopy. A subset of mixed-halide MHP crystals exhibited multiple emission …

Influence Of Platinum Nanoparticles On Ionic Transport And Hydrogen Reactivity Of Yttria-Stabilized Zirconia Thin Films, Firas Mahyob

Electronic Theses and Dissertations

Yttria-stabilized zirconia (YSZ) is a widely used ceramic material in solid oxide fuel cells, oxygen sensors, and sensing applications due to its high ionic conductivity, chemical inertness, and thermal stability. YSZ is promising active coating for use in miniaturized harsh environment wireless surface acoustic sensors to monitor gases such as H₂. Adding catalytic Pt nanoparticles can enhance gas reactivity and lead to associated film conductivity changes.

In this work, thin films with an (8% Y₂O₃ - 92% ZrO₂) composition were deposited onto piezoelectric langasite substrates using RF magnetron sputtering in Ar:O₂ - …

Biosynthesis Of Copper Nanoparticles Using Hylocereus Costaricensis Peel Extract And Their Photocatalytic Properties, Suriati Eka Putri, Netti Herawati, Ahmad Fudhail, Diana Eka Pratiwi, Sumiati Side, Abd Rahman, Susilo Sudarman Desa, Nur Ahmad, Subaer Junaedi, A. Surleva

Karbala International Journal of Modern Science

A green chemistry method was used for the first time to synthesize copper nanoparticles (Cu-NPs) using CuSO4 as a precursor and red dragon fruit (Hylocereus costaricensis) peel wasted extract as a bio-reductor. Cu-NPs produced were then used as a photocatalysts for acid orange 7 (AO7) dyes degradation. The results showed that the smallest average crystallite size of the products ranged from 8.84 - 8.86 nm, and the FCC crystal structure had a surface area of 244.38-278.85 m2g-1. Furthermore, the optimum degradation of AO7 dye occurred at a ratio of 1:3 with a percentage of 81.07% for four cycles. These findings …

Photodynamic Therapy Agents: The Power Of Mjöllnir To Eradicate Cancer, Sidney M. Hopper

Honors College Theses

After its discovery back in the 1900s, photosensitizers became a critical study for potential treatments and cures for medical issues, including cancer. It was discovered that porphyrins appeared to target and accumulate in proliferating cells, and to reach the cells, a certain wavelength of light with maximum absorbance associated with the porphyrin was necessary to achieve cell death. Photodynamic therapy involves making use of porphyrins or metalloporphyrins as activators when exposed to such light. When activated, these compounds generate reactive oxygen species (ROS), such as HO- or O2-, which can react with nucleic acids found in DNA and RNA. In …

The Search For The Four-Electron Reduced Intermediate In The Cytochrome C Nitrite Reductase (Ccnir) - Catalyzed Reduction Of Nitrite, Victoria Lynn Mandella

Theses and Dissertations

Although there are many nitrogen species in the nitrogen cycle, nitrite occupies a centralrole. Nitrite can either reduce to ammonium or dinitrogen or oxidize to nitrate. Ammonium and nitrate can be found in the environment; however, problems arise when the accumulation of these nitrogen species leads to eutrophication in aquatic environments. High ammonium or nitrate levels in lakes or other bodies of water can lead to the overgrowth of algae, which causes the blockage of sunlight to different species below the water surface. Imbalance in the ecosystem is a serious environmental issue that can be addressed by further studying and …

Impact Of The Pre-A Motif On Truncated Hemoglobin N Activity, Alexander Shayne Drena

Theses and Dissertations

Tuberculosis (TB) remains the leading cause of death by an infectious agent and therefore a global health crisis, according to the most recent report by the World Health Organization. This is due, in part, to Mycobacterium tuberculosis’ impressive defensive mechanisms against immune response, as well as the rise of Multi-Drug Resistant strains that have recently developed. Towards the turn of the century, a small heme protein called truncated hemoglobin N (trHbN) was discovered to protect the bacteria against reactive nitrogen species by converting nitric oxide (NO) to nitrate at rates far exceeding those of myoglobin and closer to those of …

The Novel Chlorination Of Zirconium Metal And Its Application To A Recycling Protocol For Zircaloy Cladding From Spent Nuclear Fuel Rods, Breanna K. Vestal

Doctoral Dissertations

A novel protocol has been developed for the chemical removal of zirconium alloy (Zircaloy) cladding from spent nuclear fuel rods and subsequent isolation and purification of nuclear-grade zirconium chloride derived therefrom. This protocol is based on the chemistry developed from two new scientific findings.

First, two new oxidative chlorination reactions have been discovered for zirconium metal. In both solvents, zirconium can be quantitatively chlorinated at temperatures less than 150°C, with the operative equations seen below. In sulfur monochloride, the reaction is completed in 2 – 4 hours via surface etching, exhibiting 0^th order kinetic behavior. The elemental sulfur byproduct …

Impacts Of Preferential Flow On Tc-99and Np-237 Vadose Transport In Soils At The Savannah River Site, Josh Parris

All Theses

Since the 1950s, the United States has produced approximately 90,000 metric tons of spent nuclear fuel (SNF) (Office of Nuclear Energy, 2022); however, no long-term storage solutions are available. Technecium-99 and neptunium-237, two fission products found in SNF, readily form highly mobile species in oxidizing conditions (Hu, 2008; Bondietti, 1979) and have respective half-lives of 2.13 x 10⁵ and 2.14 x10⁶ years (Hu, 2010). Considering these characteristics, ⁹⁹Tc and ²³⁷Np are two risk-driving isotopes found in SNF storage. The process of macropore-facilitated preferential flow, transport through cracks within a soil matrix, has been recognized to increase …

Hydrothermal Synthesis Of Frustrated Lanthanide Pyrochlores And Transition Metal Double Perovskites And Germanates, Matthew S. Powell

All Dissertations

Magnetically frustrated materials hold promise of unique behavior allowing for the novel study of quantum phenomena. Such materials are poised to become an integral foundation for technological advancement in the post-Silicon Age. Crystalline materials are given special focus where the rigid lattice allows more detailed study of these quantized effects and frustration behavior. As opposed to polycrystalline powders, large single crystals can be preferentially aligned enabling the study of anisotropic behavior. Two cubic structure types have garnered significant interest due to their 3-D tetrahedral arrangement of symmetry-related metal centers with the potential for magnetic frustration: pyrochlores and perovskites.

The supercritical …

Synthesizing, Purifying, And Characterizing Molten Chloride Salts, Phillip W. Halstenberg

Doctoral Dissertations

Molten chloride salts have vast potential as heat transfer fluids with both nuclear and concentrated solar power applications. For application in energy systems, the characteristics that govern these systems must be well understood. This work focuses on inorganic molten chloride salts with a special emphasis on the experimental aspect of chemical research. Chapter 2 covers the synthetic approaches for the formation of molten chloride mixtures. Many salts can be purchased from industrial suppliers, but most must be purified therefore, Chapter 3 evaluates various methodology developed for removal of impurities in salt mixtures. Once the salt of proper content and purity …

Carbon Dioxide Reduction On Large Area Liquid Metal Gallium-Indium Electrocatalysts, Thomas Hollis

Chemistry & Biochemistry Undergraduate Honors Theses

Carbon dioxide (CO₂) is widely known as a greenhouse gas that contributes to global warming due to the burning of fossil fuels. The carbon dioxide reduction reaction (CO₂RR) is widely studied to reutilize CO₂ to useful products, including methane, ethane, and carbon monoxide. This project studies the use of liquid metal gallium-indium as an electrocatalyst to perform CO₂ reduction to carbon monoxide (CO) or possibly solid carbon in various solutions. Gallium-indium is characterized and studied through its “wetting” properties and adhesion to substrate foil through the measurement of contact angles inside solution. These liquid …

Synthesis Of A Phenyl Substituted Zinc Dipyrrin Complex For The Purpose Of Analyzing Aromatic Substitutions On The Characteristics Of Compounds Of This Class, Kole Owen

Undergraduate Honors Theses

The field of photochemistry is as innovative in development as it is broad in application. However, utilization of energy from the sun’s electromagnetic radiation remains secondary to the combustion of fossil fuels for the global energy consumption. This is neither a sustainable nor renewable system, and it has contributed to a major decline in the health of our global environment as the greenhouse gases emission has led to an incline in global temperatures and ocean acidity. To develop effective ways to utilize solar energy, experimental effort is being directed towards the understanding of photosensitizers, molecules which absorb solar radiation and …

Synthesis Of 2-Bromo-6-Alkylaminopyridines, 2,6-Dialkylaminopyridines, And Tren Based Ligands, Stephanie E. Carter

Honors College Theses

Extended metal atom chains (EMAC) are multimetallic complexes that feature a linear metal chain with metal-metal bonds surrounded by stabilizing ligand molecules. When EMACs are formed with paramagnetic metal ions, unique magnetic properties can be derived from direct metal to metal communication. The challenge is that EMAC complexes are challenging to synthesize due to the inherent weakness of most M-M bonds and the specificity of the ligands required to stabilize EMACs. In prior work by the Guillet group, the silyl aminopyridine (SAP) ligands were observed to stabilize very unique triiron complexes, but they were inherently unstable. In other work, scaffolded …

Synthesis And Characterization Of Rhenium 2,2′-Pyridylnaphthyridine Metal Complexes, Benjamin F. Solomon

Honors Theses

Rhenium (Re) is a group 7 heavy 5d transition metal in the same family as manganese (Mn) and technetium (Tc). Re-carbonyl complexes are known to be catalysts for many different kinds of reactions from C-C bond formation to reduction reactions like CO₂ reduction (CO₂RR)^1,2. With this in mind, we have prepared a set of six Re-carbonyl complexes of 2,2′-pyridyl-1,6-naphthyridine (1,6- pynap) and 2,2′-pyridyl-1,8-naphthyridine (1,8-pynap), a redox non-innocent ligand containing a bpy moiety as well as an additional aryl nitrogen binding location at which another metal-ligand bond could form. We have synthesized these complexes as precursors …

Chemically Responsive Hydrogels, Properties, Pharmaceuticals, And Agricultural Applications: A Review, Mohammad Alrbaihat, Qusay Abu-Afifeh, Firas Al-Zeidaneen

Al-Bahir Journal for Engineering and Pure Sciences

A review of the literature on chemically responsive hydrogels about the selection of selectivity based on classification, properties, and application is presented in this article. Chemically responsive hydrogels are a type of hydrogel that undergo changes in their properties in response to specific stimuli. These hydrogels have attracted significant attention due to their potential applications in various fields, including pharmaceuticals and agriculture. Chemically crosslinked hydrogels are synthesized by covalent crosslinking of end-functionalized macromeres. Currently, a great deal of research is being conducted on hydrogel networks, also known as smart networks or hungry networks. This is owing to their potential use …