Open Access. Powered by Scholars. Published by Universities.®

Chemistry Commons™

Open Access. Powered by Scholars. Published by Universities.®

2023

Discipline
Institution
Keyword
Publication
Publication Type
File Type

Articles 1441 - 1470 of 1539

Full-Text Articles in Chemistry

Design And Synthesis Of Acetyl Coa Synthetase-1 Inhibitors, Theodore Cormac Jones Jan 2023

Design And Synthesis Of Acetyl Coa Synthetase-1 Inhibitors, Theodore Cormac Jones

Graduate Research Theses & Dissertations

Pathogenic fungi pose a severe threat to patients in developing countries. Although these fungi claim the lives of millions every year, modern healthcare is sorely lacking in ways to control them. This work will explore the development and synthesis of four series of compounds with potential antifungal activity via inhibition of ACS1. The first is based on a thienopyrimidine moiety and was discovered in a screen of compounds from the Hagen Group’s in-house compound library. Analogs in this series demonstrated some degree of improvement in activity over the lead compound, but they were held back by solubility issues and poor …

Go to article

Advancements In Engineered Nanomaterial Synthesis For Selective Oxygen Reduction Reaction Catalysts And Fundamental Electrochemical Studies Of Lead Acid Batteries, Jacob Kaelin Jan 2023

Advancements In Engineered Nanomaterial Synthesis For Selective Oxygen Reduction Reaction Catalysts And Fundamental Electrochemical Studies Of Lead Acid Batteries, Jacob Kaelin

Graduate Research Theses & Dissertations

It has long been known that the catalysis of water and its constituent elements could provide an effective means of storing and producing electricity. The deceptively simple process of producing electricity from Hydrogen and Oxygen is composed of two primary reactions, namely the Hydrogen Oxidation Reaction (HOR) and the Oxygen Reduction Reaction (ORR). While the HOR has largely been optimized on a variety of catalytic materials, the ORR has been plagued by sluggish kinetics and high overpotentials to the point where it is the bottleneck in implementing water catalysis-based technologies in practical scenarios. To help meet these challenges a bevy …

Go to article

Room-Temperature Crystallography Reveals Altered Binding Of Small-Molecule Fragments To Ptp1b, Tamar Skaist Mehlman, Justin T. Biel, Syeda Maryam Azeem, Elliot R. Nelson, Sakib Hossain, Louise Dunnett, Neil G. Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank Von Delft, Daniel A. Keedy Jan 2023

Room-Temperature Crystallography Reveals Altered Binding Of Small-Molecule Fragments To Ptp1b, Tamar Skaist Mehlman, Justin T. Biel, Syeda Maryam Azeem, Elliot R. Nelson, Sakib Hossain, Louise Dunnett, Neil G. Paterson, Alice Douangamath, Romain Talon, Danny Axford, Helen Orins, Frank Von Delft, Daniel A. Keedy

Advanced Science Research Center

Much of our current understanding of how small-molecule ligands interact with proteins stems from X-ray crystal structures determined at cryogenic (cryo) temperature. For proteins alone, room-temperature (RT) crystallography can reveal previously hidden, biologically relevant alternate conformations. However, less is understood about how RT crystallography may impact the conformational landscapes of protein-ligand complexes. Previously, we showed that small-molecule fragments cluster in putative allosteric sites using a cryo crystallographic screen of the therapeutic target PTP1B (Keedy et al., 2018). Here, we have performed two RT crystallographic screens of PTP1B using many of the same fragments, representing the largest RT crystallographic screens of …

Go to article

Investigations Into Indole Formation: Base-Mediated Formation Of N-Hydroxy- And N-Alkoxyindoles, Ancillary Ligand Development For Watanabe-Cenini-Söderberg Cyclization, And Total Synthesis Of Racemosin B, Blaine Thomas Mcclay Jan 2023

Investigations Into Indole Formation: Base-Mediated Formation Of N-Hydroxy- And N-Alkoxyindoles, Ancillary Ligand Development For Watanabe-Cenini-Söderberg Cyclization, And Total Synthesis Of Racemosin B, Blaine Thomas Mcclay

Graduate Theses, Dissertations, and Problem Reports (ETD)

A novel, base-mediated cyclization was developed to form N-hydroxy- and N-alkoxyindoles from 2-(2-nitrophenyl)butenoates. Potassium tert-butoxide or sodium tert-pentoxide, with or without the in-situ addition of an electrophile, formed a multitude of N-hydroxy- and N-alkoxyindoles. The formation of these butanoate precursors was improved via a Barluenga coupling reaction. Novel 4,5,6,7-tetramethoxy-1,10-phenanthroline was utilized as an ancillary ligand within the Watanabe-Cenini-Söderberg reductive cyclization reaction conditions. These new reaction conditions produced high yields for sterically hindered 2-nitrostyrenes and the first synthesis of dilemmaone A using this reductive cyclization. Racemosin B was synthesized in a three-step process utilizing a …

Go to article

Advanced Analytical Techniques For The Analysis Of Toxic Inhaled Agent Exposure And Pharmacokinetic Investigation, Sharmin Sultana Jan 2023

Advanced Analytical Techniques For The Analysis Of Toxic Inhaled Agent Exposure And Pharmacokinetic Investigation, Sharmin Sultana

Electronic Theses and Dissertations

Toxic inhalation agents (TIAs) (i.e., chlorine (Cl2), cyanide (HCN), etc.) are highly poisonous. However, they have a variety of industrial uses, such as health, agro-food, building, textiles, transport, leisure activities, cosmetics, etc. In addition, TIAs can be used as chemical agents in terrorist events or conventional warfare. The ability to detect TIAs in biological and environmental samples is important for preparing use, determining individual exposure, limiting hazardous exposure, etc. Therefore, developing simple and sensitive analytical methods for TIAs, TIA metabolites, and antidotes for those toxic agents is very important. The focus of this study was chlorine and cyanide. Chlorine is …

Go to article

Understanding The Role Of Hba/Hbd Variations On Deep Eutectic Solvent Properties And Activity Using Acetylsalicylic Acid As A Model Drug, Michael Frimpong Jan 2023

Understanding The Role Of Hba/Hbd Variations On Deep Eutectic Solvent Properties And Activity Using Acetylsalicylic Acid As A Model Drug, Michael Frimpong

Electronic Theses and Dissertations

Deep eutectic solvents (DES) are emerging as a versatile class of solvents, attracting considerable attention for their unique solvent properties and potential applications. This study examines the effects of variations in combinations as well as molar ratios of hydrogen-bond acceptor (HBA) and hydrogen-bond donor (HBD) on the structure of DES. It further explores the structure-activity relationship, measured using the rate of acetylsalicylic acid (ASA) degradation in the solvent. The project is based on the model that variations in HBA/HBD combinations and their relative molar ratios impact the solvent structure (hydrogen bonding), observable in physicochemical measurements, infrared (IR), and nuclear magnetic …

Go to article

2-Aminopyridyl Functionalized Scaffold As A Tool For Systematic Investigation Of B-Glucan Binding And Dectin-1 Activation, Jasper Alinea Aquino Jan 2023

2-Aminopyridyl Functionalized Scaffold As A Tool For Systematic Investigation Of B-Glucan Binding And Dectin-1 Activation, Jasper Alinea Aquino

Graduate Student Theses, Dissertations, & Professional Papers

Tuberculosis (TB) – an infectious disease caused by Mycobacterium tuberculosis (Mtb) – remains an epidemic worldwide contributing to millions of deaths each year. Vaccination is possibly the best means of addressing this global threat. In recent years, synergistic Th1 and Th17 immune responses have emerged as the key players for a vaccine-induced protection against TB. There is currently no vaccine approved for humans that elicits a Th17-mediated immune response. C-Type Lectin Receptors (CLR), specifically Dectin-1, a pattern recognition receptor (PRR) of β-1,3-glucans (β-glucans) primarily from fungi cell walls, is known to induce a Th17-mediated response. The Th17 response upon binding …

Go to article

Food Waste Storage Gaseous Emissions Detection And Quantification Using Infrared Spectroscopy, Ryley A. Burton-Tauzer Jan 2023

Food Waste Storage Gaseous Emissions Detection And Quantification Using Infrared Spectroscopy, Ryley A. Burton-Tauzer

Cal Poly Humboldt theses and projects

A growing interest in sustainable waste management and the implementation of new policies have prompted a shift towards alternative resource recovery methods for organic waste, including food waste. To effectively assess alternative food waste treatment scenarios, it is important to evaluate the life cycle impacts associated with each scenario. The storage phase of food waste, encompassing its accumulation in kitchens, and storage in bins for collection and transportation, has been overlooked as a source of greenhouse gases in previous studies. This investigation aimed to identify the greenhouse gases emitted during the initial five-day period of low-oxygen storage. An open dynamic …

Go to article

Remote Ambient Aerosols Found In The Southern Great Plains And Eastern North Atlantic: A Comprehensive Analysis Of Optical Behavior And Aerosol-Cloud Interaction, Daniel J. Bonanno Jan 2023

Remote Ambient Aerosols Found In The Southern Great Plains And Eastern North Atlantic: A Comprehensive Analysis Of Optical Behavior And Aerosol-Cloud Interaction, Daniel J. Bonanno

University of the Pacific Theses and Dissertations

The data presented in this thesis showcases the investigation of various aerosol types and the role they play in the hydrological system and global climate models. Long-range transport aerosols, including atmospheric soot, mineral dust, and ammonium sulfate, in addition to near-site sources such as secondary organic aerosols (SOAs), sea spray, aliphatic hydrocarbons, and other organics, are prioritized in the analysis of two separate remote field studies. Each of these campaigns revealed the juxtaposition between dry summer months and wet winter months, and the connection between seasonal variability and sample collection. Two spectromicroscopic techniques were used to elucidate chemical composition, morphology …

Go to article

Chemically Mediated Algal-Bacterial Interactions: Promotion & Inhibition, Kara Talbott Jan 2023

Chemically Mediated Algal-Bacterial Interactions: Promotion & Inhibition, Kara Talbott

University of the Pacific Theses and Dissertations

Algae-bacteria interactions range from mutualistic, Chlamydomonas reinhardtii (green algae) provides carbonate complexes for surface associated bacteria (SAB) and the bacteria in turn provide B-12 for the algae, to pathogenic, the presence of certain bacteria increases the incidence of bleaching in the algae. Algal natural products have been found to display the following activities: anti-fouling, anti-bacterial, anti-cancer, and anti-feedant. Separately, it has been well documented in the literature that algae mediate their SAB, also known as their microbiome, using natural products to attract and inhibit different bacterial strains. My graduate work builds on these findings; our hypothesis is that the algal-bacterial …

Go to article

Long-Term Stability Of Ferri-/Ferrocyanide As An Electroactive Component For Redox Flow Battery Applications: On The Origin Of Apparent Capacity Fade, Eric M. Fell, Diana De Porcellinis, Yan Jing, Valeria Gutierrez-Venegas, Thomas Y. George, Roy G. Gordon, Sergio Granados-Focil, Michael Aziz Jan 2023

Long-Term Stability Of Ferri-/Ferrocyanide As An Electroactive Component For Redox Flow Battery Applications: On The Origin Of Apparent Capacity Fade, Eric M. Fell, Diana De Porcellinis, Yan Jing, Valeria Gutierrez-Venegas, Thomas Y. George, Roy G. Gordon, Sergio Granados-Focil, Michael Aziz

Chemistry

We assess the suitability of potassium ferri-/ferrocyanide as an electroactive species for long-term utilization in aqueous organic redox flow batteries. A series of electrochemical and chemical characterization experiments was performed to distinguish between structural decomposition and apparent capacity fade of ferri-/ferrocyanide solutions used in the capacity-limiting side of a flow battery. Our results indicate that, in contrast with previous reports, no structural decomposition of ferri-/ferrocyanide occurs at tested pH values as high as 14 in the dark or in diffuse indoor light. Instead, an apparent capacity fade takes place due to a chemical reduction of ferricyanide to ferrocyanide, via chemical …

Go to article

Outstanding Advantages, Current Drawbacks, And Significant Recent Developments In Mechanochemistry: A Perspective View, Silvina Pagola Jan 2023

Outstanding Advantages, Current Drawbacks, And Significant Recent Developments In Mechanochemistry: A Perspective View, Silvina Pagola

Chemistry & Biochemistry Faculty Publications

Although known since antiquity, mechanochemistry has remained dormant for centuries. Nowadays, mechanochemistry is a flourishing research field at the simultaneous stages of gathering data and (often astonishing) observations, and scientific argumentation toward their analysis, for which the combination of interdisciplinary expertise is necessary. Mechanochemistry’s implementation as a synthetic method is constantly increasing, although it remains far from being fully exploited, or understood on the basis of fundamental principles. This review starts by describing many remarkable advantages of mechanochemical reactions, simplifying and “greening” chemistry in solutions. This description is followed by an overview of the current main weaknesses to be addressed …

Go to article

More On The Demons Of Thermodynamics, Daniel P. Sheehan, Garret Moddel, James W. Lee Jan 2023

More On The Demons Of Thermodynamics, Daniel P. Sheehan, Garret Moddel, James W. Lee

Chemistry & Biochemistry Faculty Publications

No abstract provided.

Go to article

The Effect Of Metalation On Antimicrobial Piscidins Imbedded In Normal And Oxidized Lipid Bilayers, Ana Dreab, Craig A. Bayse Jan 2023

The Effect Of Metalation On Antimicrobial Piscidins Imbedded In Normal And Oxidized Lipid Bilayers, Ana Dreab, Craig A. Bayse

Chemistry & Biochemistry Faculty Publications

Metalation of the N-terminal Amino Terminal Cu(II)- and Ni(II)-binding (ATCUN) motif may enhance the antimicrobial properties of piscidins. Molecular dynamics simulations of free and nickelated piscidins 1 and 3 (P1 and P3) were performed in 3 : 1 POPC/POPG and 2.6 : 1 : 0.4 POPC/POPG/aldo-PC bilayers (POPC, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine: POPG, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol; aldo-PC, 1-palmitoyl-2-(9′-oxo-nonanoyl)-sn-glycero-3-phosphocholine) bilayer models. Nickel(II) binding decreases the conformation dynamics of the ATCUN motif and lowers the charge of the N-terminus to allow it to embed deeper in the bilayer without significantly changing the overall depth due to interactions of the charged half-helix …

Go to article

Electrodeposition Of Epitaxial Wide Bandgap P-Type Semiconductors And Copper Metal For Energy Conversion And Flexible Electronics, Bin Luo Jan 2023

Electrodeposition Of Epitaxial Wide Bandgap P-Type Semiconductors And Copper Metal For Energy Conversion And Flexible Electronics, Bin Luo

Doctoral Dissertations

"Epitaxial electrodeposition is a simple, low-cost technology to produce highly ordered materials on single-crystal surfaces. This research focuses on the epitaxial electrodeposition of wide bandgap p-type semiconductors and epitaxial Cu thin films via a self-assembled monolayer for energy conversion and flexible electronics. Paper I introduces the epitaxial electrodeposition of hole conducting CuSCN nanorods onto Au (111) surface, and lift-off to produce flexible and transparent foils. Highly ordered CuSCN could serve as an inorganic transport layer in various opto-electronic devices such as perovskite solar cells, LEDs, and transistors. An ordered and transparent CuSCN foil was also produced by epitaxial lift-off following …

Go to article

Fluorination Of Rubisco-Mimetic Co2 Capture Systems. Theoretical And Experimental Studies Of Ammonium Ion Acidity Depression And Carbamylation, Brian Michael Jameson Jan 2023

Fluorination Of Rubisco-Mimetic Co2 Capture Systems. Theoretical And Experimental Studies Of Ammonium Ion Acidity Depression And Carbamylation, Brian Michael Jameson

Doctoral Dissertations

"RuBisCO-inspired CO2 capture and release (CCR) systems featuring amines have been developed for the purpose of reversable CO2 capture from air. The enzyme active site consists of the tetrapeptide sequence Lys-Asp-Asp-Glu. The Lys sidechain amine undergoes carbamylation and an Mg2+ cation stabilizes the resulting carbamate. The Na-acyl-lysinyl-aspratyl-aspartyl-glutamide (Lys-Asp-Asp-Glu, KDDE) peptide featured maximum capture at pH ≈ 10; a pH region too high for Mg2+ ions to remain in solution. This work aims to achieve pKa depression by introducing fluorine in the proximity of the lysine’s sidechain amine. A comparative analysis was made of butylamine, …

Go to article

Enabling Technologies For Chemical Synthesis: I. Selective Microwave Heating; Ii. Synthesis And Regioselective Cyclotrimerizations Of Tethered 1,6-Diynes, Amir Tavakoli Jan 2023

Enabling Technologies For Chemical Synthesis: I. Selective Microwave Heating; Ii. Synthesis And Regioselective Cyclotrimerizations Of Tethered 1,6-Diynes, Amir Tavakoli

Graduate Theses, Dissertations, and Problem Reports (ETD)

Reaction discoveries, method developments, and technology advancements lie at the heart of synthetic organic chemistry. These innovations are essential for creating and manipulating complex molecules, which are the building blocks of many important chemical compounds, including pharmaceuticals, materials, and agrochemicals. Here, we first describe new methods to prepare neopentylene-tethered (NPT) 1,6-diynes which are valuable substrates for reaction discovery and target-oriented synthesis, especially in benzannulation strategies toward illudalane natural products. NPT 1,6-diynes have been employed as coupling partners in cyclotrimerization reactions for the synthesis of highly substituted benzene rings which present a persistent challenge in chemical synthesis and are underrepresented scaffolds …

Go to article

Synthesis And Pharmacology Of Illudalic Acid And Analogous Chemical Structures, Robert Gaston Jr Jan 2023

Synthesis And Pharmacology Of Illudalic Acid And Analogous Chemical Structures, Robert Gaston Jr

Graduate Theses, Dissertations, and Problem Reports (ETD)

Natural products are the foundation of modern medicine and an inspiration for chemical innovation. Developing new synthetic strategies to complex natural products drives synthetic innovation and promotes pharmacological exploration. As bioactive secondary metabolites of fungi, illudalic acid and associated analogs have unrealized medicinal potential due to synthetic limitations. Illudalic acid is notably the first selective covalent inhibitor of the LAR-PTPs, a class of enzymes linked to many human illnesses, including stimulant addiction. The chemistry herein focuses on optimizing synthetic routes to illudalic acid and associated analogs toward exploring their pharmaceutical potential. We report a second-generation synthesis of illudinine (55% overall …

Go to article

Mofx-Db: An Online Database Of Computational Adsorption Data For Nanoporous Materials, N. Scott Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li Jan 2023

Mofx-Db: An Online Database Of Computational Adsorption Data For Nanoporous Materials, N. Scott Bobbitt, Kaihang Shi, Benjamin J. Bucior, Haoyuan Chen, Nathaniel Tracy-Amoroso, Zhao Li

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal–organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data from several previous large-scale studies in MOFs and zeolites from our groups (and new data for N2 and Ar adsorption in MOFs) easily accessible in one place. The database includes over three million simulated adsorption data points for H2, CH4, CO2, Xe, Kr, Ar, and N2 in over 160 000 MOFs and 286 zeolites, textural properties like pore sizes and surface areas, and …

Go to article

Implementation Of Course Structure In Stem Courses For Student Motivation And Learning, And Lab Innovation, Muzammil Arshad, Mamoona Muzammil Jan 2023

Implementation Of Course Structure In Stem Courses For Student Motivation And Learning, And Lab Innovation, Muzammil Arshad, Mamoona Muzammil

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

The present study is an extension of implementation of the course structure which was initially designed, developed and implemented at Texas A&M University for engineering courses. This study extends its implementation to other STEM courses to assess its applicability and effectiveness in science related courses. The course structure is employed at the Chemistry department at University of Texas Rio Grande Valley (UTRGV). The present study is an autoethnography of the implementation of the course structure and its effectiveness assessment. This study highlights the implementation of the course structure considering student motivation and learning since student motivation is an important research …

Go to article

Investigation Of Additives And Ingredients Of Bio-Resin For Visible Wavelength Laser-Induced Polymerization, Patrick Riggs Jan 2023

Investigation Of Additives And Ingredients Of Bio-Resin For Visible Wavelength Laser-Induced Polymerization, Patrick Riggs

College of Graduate Studies: Theses & Dissertations

Optical 3D printing is a branch of Additive manufacturing (AM) that utilizes low-waste production leading to efficient and rapid prototyping. Currently, this method of AM is associated with mainly petroleum-based resins. Bio-resin polymerization is an emerging research area for finding replacements for petroleum-based resins, but curing the resin with laser energy is not normally a practical use case. Current optical 3D printing uses lasers to cure liquid resins to form solid 3D objects in a layer-by-layer process which is time consuming, defect prone, and a leading limiting factor for high volume production; so, finding a way to incorporate bio-resin into …

Go to article

Comparative Static And Dynamic Analyses Of Solvents For Removal Of Asphaltene And Wax Deposits Above- And Below-Surface At An Iranian Carbonate Oil Field, Milad Norouzpour, Amin Azdarpour, Rafael M. Santos, Ali Esfandiarian, Moein Nabipour, Erfan Mohammadian, Abbas K. Manshad, Alireza Keshavarz Jan 2023

Comparative Static And Dynamic Analyses Of Solvents For Removal Of Asphaltene And Wax Deposits Above- And Below-Surface At An Iranian Carbonate Oil Field, Milad Norouzpour, Amin Azdarpour, Rafael M. Santos, Ali Esfandiarian, Moein Nabipour, Erfan Mohammadian, Abbas K. Manshad, Alireza Keshavarz

Research outputs 2022 to 2026

During production from oil wells, the deposition of asphaltene and wax at surface facilities and porous media is one of the major operational challenges. The crude oil production rate is significantly reduced due to asphaltene deposition inside the reservoir. In addition, the deposition of these solids inside the surface facilities is costly to oil companies. In this study, the efficiency of different solvents in dissolving asphaltene and wax was investigated through static and dynamic tests. The analysis of solid deposits from the surface choke of one of the Iranian carbonate oil fields showed that they consisted of 41.3 wt % …

Go to article

Modification Of Cellulose Ether With Organic Carbonate For Enhanced Thermal And Rheological Properties: Characterization And Analysis, Ghulam Abbas, Abdul H. Tunio, Khalil R. Memon, Aftab A. Mahesar, Faisal H. Memon, Ghazanfer R. Abbasi Jan 2023

Modification Of Cellulose Ether With Organic Carbonate For Enhanced Thermal And Rheological Properties: Characterization And Analysis, Ghulam Abbas, Abdul H. Tunio, Khalil R. Memon, Aftab A. Mahesar, Faisal H. Memon, Ghazanfer R. Abbasi

Research outputs 2022 to 2026

Reduction in viscosity at higher temperatures is the main limitation of utilizing cellulose ethers in high thermal reservoir conditions for petroleum industry applications. In this study, cellulose ether (hydroxyethyl methyl cellulose (HEMC)) is modified using organic carbonates, i.e., propylene carbonate (PC) and diethyl carbonate (DEC), to overcome the limitation of reduced viscosity at high temperatures. The polymer composites were characterized through various analytical techniques, including Fourier-transform infrared (FTIR), H-NMR, X-ray diffraction (XRD), scanning electron microscope (SEM), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), -potential measurement, molecular weight determination, and rheology measurements. The experimental results of structural and morphological characterization confirm …

Go to article

Closing The Shell: Gas-Phase Solvation Of Halides By 1,3-Butadiene, Peter D. Watson, Christian T. Haakansson, Hayden T. Robinson, Timothy R. Corkish, James Brookes, Allan J. Mckinley, Duncan A. Wild Jan 2023

Closing The Shell: Gas-Phase Solvation Of Halides By 1,3-Butadiene, Peter D. Watson, Christian T. Haakansson, Hayden T. Robinson, Timothy R. Corkish, James Brookes, Allan J. Mckinley, Duncan A. Wild

Research outputs 2022 to 2026

Gas-phase solvation of halides by 1,3-butadiene has been studied via a combination of photoelectron spectroscopy and density functional theory. Photoelectron spectra for X−⋯(C4H6)n (X=Cl, Br, I where n=1-3, 1–3 and 1–7 respectively) are presented. For all complexes, the calculated structures indicate that butadiene is bound in a bidentate fashion through hydrogen-bonding, with the chloride complex showing the greatest degree of stabilisation of the internal C−C rotation of cis-butadiene. In both Cl− and Br− complexes, the first solvation shell is shown to be at least n = 4 from the vertical detachment energies (VDEs), however for I−, increases in the …

Go to article

Development Of A 3-D-Printable Device For Continuous Measuring Of Heavy Metal Ion Concentrations, Charl De Villiers, Magdalena Wajrak, Alex Lubansky Jan 2023

Development Of A 3-D-Printable Device For Continuous Measuring Of Heavy Metal Ion Concentrations, Charl De Villiers, Magdalena Wajrak, Alex Lubansky

Research outputs 2022 to 2026

Three-dimensional (3-D) printing offers the potential to create a range of tailored devices within many different industrial facilities. In this article, devices were designed and fabricated using 3-D printing to house electrodes for the testing of heavy metal concentration in hazardous fluids, particularly for biological samples such as urine or blood. The devices, connected to a syringe pump, were shown to be able to be operated without leaking. Proof of concept experiments were performed using Anodic Stripping Voltammetry (ASV) methods, demonstrating that the devices are able to be used for quick, cheap testing, showing the potential of the technique as …

Go to article

Noncovalent Chalcogen And Tetrel Bonding Interactions: Spectroscopic Study Of Halide-Carbonyl Sulfide Complexes, Christian T. Haakansson, Peter D. Watson, Timothy R. Corkish, Hayden T. Robinson, Allan J. Mckinley, Duncan A. Wild Jan 2023

Noncovalent Chalcogen And Tetrel Bonding Interactions: Spectroscopic Study Of Halide-Carbonyl Sulfide Complexes, Christian T. Haakansson, Peter D. Watson, Timothy R. Corkish, Hayden T. Robinson, Allan J. Mckinley, Duncan A. Wild

Research outputs 2022 to 2026

Chalcogen and tetrel intermolecular bonding interactions formed between carbonyl sulfide and halide anions have been studied utilizing a combined experimental and theoretical approach. In particular, high-level CCSD(T) energetics and experimental anion photoelectron spectroscopy have been used in order to assign the dominant binding motif exhibited in these complexes. Halide anions solvated by multiple carbonyl sulfide molecules have also been investigated in order to ascertain the effect that additional binding partners has on the strength of the noncovalent interactions. The experimental and computational results support the main binding motif of carbonyl sulfide molecules with halide anions being chalcogen bonding, both in …

Go to article

Flipping The Thinking On Equality, Diversity, And Inclusion. Why Edi Is Essential For The Development And Progression Of The Chemical Sciences: A Case Study Approach, M. Anwar H. Khan, Timothy G. Harrison, Magdalena Wajrak, Michele Grimshaw, Kathy G. Schofield, Alison J. Trew, Kulvinder Johal, Jeannette Morgan, Karen L. Shallcross, Joyce D. Sewry, Michael T. Davies-Coleman, Dudley E. Shallcross Jan 2023

Flipping The Thinking On Equality, Diversity, And Inclusion. Why Edi Is Essential For The Development And Progression Of The Chemical Sciences: A Case Study Approach, M. Anwar H. Khan, Timothy G. Harrison, Magdalena Wajrak, Michele Grimshaw, Kathy G. Schofield, Alison J. Trew, Kulvinder Johal, Jeannette Morgan, Karen L. Shallcross, Joyce D. Sewry, Michael T. Davies-Coleman, Dudley E. Shallcross

Research outputs 2022 to 2026

All learners have a contribution to make to the development of the Chemical Sciences, be that in novel ways to teach, and their perspectives and contexts, but also in research, both in chemical education and the wider Chemical Sciences. Through four case studies, this paper explores interactions with diverse groups and how this has altered perspectives on both teaching and research. The case studies include work with visually impaired adults, a project bringing together First Peoples in Australia with academics to explore old ways (traditional science) and new ways (modern approaches), primary (elementary) school perspectives on teaching science, and a …

Go to article

Characterization And Evaluation Of Catalytic Activity Of Small Molecule Copper Complexes For Metallopolymer Design, Brenda Lu Jan 2023

Characterization And Evaluation Of Catalytic Activity Of Small Molecule Copper Complexes For Metallopolymer Design, Brenda Lu

Master's Theses

Catalysis is one of the driving forces in designing greener chemical processes for essential real-world applications. Enzymes, Nature’s catalysts, are known for their high selectivity, use of readily available metals and reagents, and ability to work under physiological conditions; three important qualities that synthetic chemists would like to mimic in their small molecule metal catalysts. Though most small molecule metal catalysts fall short of enzyme-like activity, we hypothesize that using a polymer scaffold as a secondary coordination sphere mimic around the metal complex will affect the microenvironment (steric and electronic) and enable enzyme-like activity. Previously, we synthesized ligand precursors and …

Go to article

Optimizing Soluble Recombinant Expression Of The Aedes Aegypti Early Trypsin Protease, Neomi Millan Jan 2023

Optimizing Soluble Recombinant Expression Of The Aedes Aegypti Early Trypsin Protease, Neomi Millan

Master's Theses

The female Aedes aegypti mosquito is a primary vector for the transmission of blood–borne viral pathogens such as Chikungunya, Zika, Yellow Fever, and Dengue. The female mosquito will become infected with these pathogens through the uptake of a blood meal from an infected host. The midgut digestive enzymes are required to digest the blood meal to obtain necessary nutrients needed for the completion of the gonotrophic cycle. Blood meal digestion is biphasic and digestive enzymes are expressed at different time points after uptake of a blood meal. The focus of this study is on an early phase protease known as …

Go to article

Investigation Of Unexpected Purple Substance Extracted From Newsprint Paper, Raquel Wilhelm Jan 2023

Investigation Of Unexpected Purple Substance Extracted From Newsprint Paper, Raquel Wilhelm

Honors Program Theses

In an attempt to extract a green dye from newsprint advertisements, it was serendipitously discovered that a purple substance can be extracted from newsprint paper using methanol or acetic acid.1 Further investigations involving blank newsprint paper showed that the purple substance was a part of the paper itself rather than a component of the ink in the advertisements. Soxhlet extraction was used on the blank newspaper print to obtain the compound. Using different analytical instruments, characteristics of the compound were determined such as potential structures, functional groups, and percent composition. The ultimate goal was to determine the compound and its …

Go to article

First Prev Next Last