Chemistry Commons^™

The Reveal: A Technical Study And Conservation Treatment Of An Overpaint Portrait, Camille Ferrer

Art Conservation Master's Projects

A severely damaged 19th-century oil painting depicting a portrait of a woman was treated at Patricia H. and E. Garman Art Conservation Department. A typed letter provided by the owner mentioned that it has been previously restored yet returned with unsatisfactory results. After further examination, the painting appeared to have been previously treated multiple times by different people. There was overpaint distinctly present on the face and later discovered to be present overall. The full state of condition of the painting was initially unknown due to the sum of the surface being overpainted. However, there were evidence of paint loss …

Highly Toxic Aβ Begets More Aβ, Merc M. Kemeh, Noel Lazo

Chemistry

No abstract provided.

Excited State Processes In Radical Elaborated Platinum Donor-Acceptor Complexes, Sangita Paudel

Chemistry and Chemical Biology ETDs

Organo-transition metal complexes are being widely studied to understand their photophysical properties for their wide range of applications as efficient emitters in organic light emitting diodes (OLEDs), light emitting electrochemical cells (LEECs), etc. Cyclometalated organo-transition metal complexes such as cyclometalated square planar platinum(II) complexes are becoming suitable candidates for such applications because of their highly efficient luminescence. Understanding the excited properties of such complexes is useful in designing highly efficient and color tunable phosphors with desired excited state lifetimes. We aim to explore the influence of radical substituents on electronic structure, luminescence quantum efficiencies, and excited state lifetimes by synthesizing …

Spectroscopic Characterization, Dft Calculations, In Vitro Pharmacological Potentials, And Molecular Docking Studies Of N, N, O-Schiff Base And Its Trivalent Metal Complexes, Ikechukwu P. Ejidike, Amani Direm, Cemal Parlak, Adebayo A. Adeniyi, Mohammad Azam, Athar Ata, Michael O. Eze, Joshua W. Hollett, Hadley S. Clayton

Michigan Tech Publications, Part 2

In this study, trivalent metal complexes of the category: [M(L)(H2O)nCly] obtained from the interaction of metal3+ ion salts with organic N, N, O-Schiff base (HL) (where: HL = 4-{(Z)-((2-{(E)-((2-hydroxyphenyl)methylidene)amino}ethyl)imino)methyl}-2-methoxyphenol; n, y = 1 or 2 and M = Ti(III), Fe(III), Ru(III), Cr(III) and Al(III)) were synthesized and characterized viz molar conductance, FT-IR, and UV–Vis spectroscopies, elemental analyses, thermal analyses (TGA and DTA), and UV–Vis spectroscopy, theoretical calculations. A distorted octahedral structure around the metal ions was proposed based on the obtained experimental and calculated data. Thermal examination of the complexes signposts the step-by-step disintegration to give the final decomposition product …

Purification And Isolation Of Α-Chloro-Β-Lactone Precursor Molecules, Matthew Ellis

Honors Projects

This research investigates the synthesis of α-chloro-β-lactone molecules, focusing on the production, isolation, and purification of two precursor compounds from chloroacetic acid and substituted benzaldehydes. While multiple methods were explored, including EDC, DIC, and DCC catalysis, DCC proved to be most effective in producing higher yields. However, challenges in purification arose due to the formation of byproducts, particularly with DCC, prompting further investigation for efficient extraction and purification techniques. DCC, however, shows a promising route for α-chloro-β-lactone synthesis, despite purification complexities.

Development Of An Enhanced Sampling Workflow To Accelerate Molecular Docking With Sparse Biophysical Information, Zachary Stichter

Masters Theses & Specialist Projects

Rapid docking of flexible biological macromolecules remains a significant open challenge in protein structure determination. While rigid docking is relatively simple with toolkits such as TagDock, a key obstacle to rapid flexible docking is the complexity and roughness of the free energy surface associated with protein conformational motion (often termed the many-minima problem), meaning conventional molecular dynamics methods do not effectively sample protein conformations near the interaction complex in accessible timescales. Methods such as metadynamics and replica exchange molecular dynamics exist to ameliorate this obstacle, yet these methods use nonphysical biases or random swaps to enhance sampling. In contrast, high …

Allylic Rearrangement In Nbs Bromination Reactions, Devann J. Harris, Bryanna L. Wichner

Research & Creative Achievement Day

The allylic bromination of alkenes using N-bromosuccinimide (NBS) is a useful and selective substitution reaction, in which bromine radicals abstract hydrogen from the alkene to form a resonance-stabilized radical intermediate. However, allylic rearrangement can be a consequence of the intermediate's two resonance structures. Some literature sources imply that NBS bromination gives only one major product from asymmetrical alkenes, e.g., 2-hexene and 2-heptene, even when they should form equally stable but non-equivalent resonance contributors. In this research, bromination of trans-2-hexene was performed using cyclohexane as the solvent, and the products were analyzed using GC-MS to determine if only one product, 4-bromo-2-hexene, …

Ruthenium Metal Complex Interaction With Dna Of Tumor Cells, Danielle N. Baca

Research & Creative Achievement Day

In this project, computational chemistry was used to dock variations of (p-Cymene)Ru(curcuminato)chloro (Ru-cur) in DNA strands to find the best affinity for potential anti-cancer drugs. The Ru-cur complex has been chosen as the metal anticancer complex because it is not very toxic, selective for cancer cells, and has ligand exchange kinetics similar to those of platinum. First the geometry of the Ru-cur complex was optimized via a quantum mechanical method. The GAMESS program was used for this portion. Once the geometry of the complex was optimized, docking programs were explored to find the best docking poses and binding energies for …

Investigating Chemotherapeutic Resistance In Glioblastoma Multiforme A, Katrina M. Yaeger

Research & Creative Achievement Day

Glioblastoma (GBM) multiforme A is a highly variable, grade four cancer that affects the glial tissues of the brain and spinal cord. Cancer cells, including GBM, have purine metabolism markers that make them distinguishable for biochemical research, marked through the rate limiting step in the conversion of inosine monophosphate (IMP) to guanosine triphosphate (GTP), catalyzed by inosine monophosphate dehydrogenase (IMPDH). Cell cultures for both 3T3 cells, used to study normal cell cycles, and GBM cells were grown and replicated, until sufficient cells existed to extract the desired proteins. These proteins were then run through a gel electrophoresis apparatus, followed by …

Making Mutations In A Vrk1 Plasmid, Madeline M. Thoemke

Research & Creative Achievement Day

One of the most common types of mutations is point mutations, which change a single amino acid, sometimes by changing a single nucleotide. These mutations can cause the protein to fold incorrectly or change how it interacts with other molecules. This research used biochemistry methods to prepare mutated proteins to simulate their behavior in the body. Mutations in the protein VRK1 were chosen for this project. VRK1 is present in human tissues and influences cellular division and RNA processing.VRK1 mutations P79L, A66G, and R219Ihave been linked to neurological disorders and were chosen for this project. Our procedure used biochemistry techniques …

Late 3d Transition Metal Complexes Of Bis(Diphenylphosphino)Methane Dichalcogenide Ligands, Connor J. Lehner

Research & Creative Achievement Day

Complexes of bis(diphenylphosphino)methane dichalcogenides (dppmE2, E = O, S, Se) have been prepared for Co(II), Ni(II) and Cu(II) by combination with respective nitrate salts. These ligands are relatively unexplored for 1st row transition metals – with no existing reports of metal complexes for dppmSe2. All obtained complexes were paramagnetic precluding characterization by NMR spectroscopy. An array of methods have been employed to ascertain the structural and electronic forms of all obtained complexes as both tetrahedral and octahedral geometries, corresponding to systems with two or three ligands, respectively, are plausible. Additionally, Co(II) complexes, as d7 systems, could be found in either …

Synthesis Of Carbazole Functionalized Benzophospholes And Dibenzophospholes, Marcus Tryg Stokes

Campus Research Day

My presentation is about the synthesis of carbazole-functionalized benzophospholes and dibenzophospholes to try to find a new and easier way to synthesize these molecules and create new ones.

Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk

SC Upstate Research Symposium

Purpose Statement: Several studies have shown that aerobic exercise can have a positive impact on alleviating symptoms experienced by individuals with Parkinson's disease (PD). Despite this evidence, the potential benefits of exercise for both PD patients and their care partners (PD dyad) remain unexplored. This research project investigates the effectiveness, therapeutic collaborations, and physical outcomes of a virtual reality (VR) tandem cycling program specifically designed for PD dyads.

Methods: Following approval from the Prisma Health Institutional Review Board, individuals with PD were identified and screened by clinical neurologists. The pre-testing measures for PD dyads (N=9) included emotional and cognitive status …

Cpm-8 Europa Unveiled: A Multi-Wavelength Analysis, Trinity A. Ward, Michelle Deady

SC Upstate Research Symposium

This study is an analysis of the compositional structure of Jupiter’s icy moon, Europa, by utilizing multi-wavelength spectroscopy. The objective of this study is to enhance our understanding of Europa’s compositional and potential biological characteristics.

Spectral data was obtained from various space missions and instruments. We are looking at imaging and spectroscopy-focused instruments RALPH, LORRI, LEISA, ALICE, and MVIC which were all part of the New Horizons spacecraft that launched in 2006. The data collected was from the Jupiter fly-by in February-March 2007.

This project sets the tone for the year with the upcoming Europa Clipper mission by NASA, set …

Extraction Of Sandalwood Essential Oil: Isolating Α/Β-Santalol, Maeren Horton

Dr. Jay W. Boland Undergraduate Research Symposium

Sandalwood oil is a high-value essential oil extracted from the heartwood of East Indian Sandalwood (Santalum album) and Australian Sandalwood (Santalum Spicatum) and is prominent in numerous luxury perfume brands due to its exotic, versatile, and pleasant fragrance. α-Santalol, the main aromatic constituent in S. album and S. spicatum, exhibits anti-aging, antioxidant, anti-inflammatory, and potential anti-cancer properties, accounting for the oil’s medicinal and dermatologic applications. High demand of the oil resulted in excessive harvesting of sandalwood trees, necessitating a need to develop more efficient and sustainable extraction methods. This study investigates the efficiency of traditional extraction methods of sandalwood oil …

Advanced Electroanalysis For Electrosynthesis, Monica Brachi, Wassim El Housseini, Kevin Beaver, Rohit Jadhav, Ashwini Dantanarayana, Dylan G. Boucher, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Electrosynthesis is a Popular, Environmentally Friendly Substitute for Conventional Organic Methods. It Involves using Charge Transfer to Stimulate Chemical Reactions through the Application of a Potential or Current between Two Electrodes. in Addition to Electrode Materials and the Type of Reactor Employed, the Strategies for Controlling Potential and Current Have an Impact on the Yields, Product Distribution, and Reaction Mechanism. in This Review, Recent Advances Related to Electroanalysis Applied in Electrosynthesis Were Discussed. the First Part of This Study Acts as a Guide that Emphasizes the Foundations of Electrosynthesis. These Essentials Include Instrumentation, Electrode Selection, Cell Design, and Electrosynthesis Methodologies. …

Chiral Recognition Of Chiral (Hetero)Cyclic Derivatives Probed By Tetraaza Macrocyclic Chiral Solvating Agents Via ¹H Nmr Spectroscopy, Yu Wang, Hongmei Zhao, Chunxia Yang, Lixia Fang, Li Zheng, Hehua Lv, Pericles Stavropoulos, Lin Ai, Jiaxin Zhang

Chemistry Faculty Research & Creative Works

In the Field of Chiral Recognition, Chiral Cyclic Organic Compounds, Especially Heterocyclic Organic Compounds, Have Attracted Little Attention and Have Been Rarely Studied as Chiral Substrates by Means of 1H NMR Spectroscopy. in This Paper, Enantiomers of Thiohydantoin Derivatives, Representing Typical Five-Membered N,N-Heterocycles, Have Been Synthesized and Utilized for Assignment of Absolute Configuration and Analysis of Enantiomeric Excess. All Enantiomers Have Been Successfully Differentiated with the Assistance of Novel Tetraaza Macrocyclic Chiral Solvating Agents (TAMCSAs) by 1H NMR Spectroscopy. Surprisingly, Unprecedented Nonequivalent Chemical Shift Values (Up to 2.052 Ppm) of the NH Proton of Substrates Have Been Observed, a New …

Impact Of Pulsed Electric Field Treatment On Barley Germination For Malting, Rose Saxton, Caitlin Lahey, Brianna Smith, Emily Hibberd, Joshua Bevan, Cini Baumhoff, Ashley Galant, Jerry Young, Brian Meyer, Owen M. Mcdougal

Chemistry and Biochemistry Faculty Publications and Presentations

The malting process takes one week to steep, germinate, and kiln barley to make malt. Making quality malt is critically important to achieve the desired attributes of the finished beer, and the process is time-intensive and costly. Malt quality is assessed by indicators including β-glucan quantity, α-amylase activity, Free Amino Nitrogen (FAN) content, and overall extract concentration in the finished malt. Here, we report Pulsed Electric Field (PEF) treatment of barley to accelerate malt production. A small-scale trial of 250 g to 1.00 kg barley, was evaluated for germination at two PEF treatment conditions, generically referred to as “low” and …

Accurate Characterization Of Binding Kinetics And Allosteric Mechanisms For The Hsp90 Chaperone Inhibitors Using Ai-Augmented Integrative Biophysical Studies, Chao Xu, Xianglei Zhang, Lianghao Zhao, Gennady M. Verkhivker, Fang Bai

Mathematics, Physics, and Computer Science Faculty Articles and Research

The binding kinetics of drugs to their targets are gradually being recognized as a crucial indicator of the efficacy of drugs in vivo, leading to the development of various computational methods for predicting the binding kinetics in recent years. However, compared with the prediction of binding affinity, the underlying structure and dynamic determinants of binding kinetics are more complicated. Efficient and accurate methods for predicting binding kinetics are still lacking. In this study, quantitative structure–kinetics relationship (QSKR) models were developed using 132 inhibitors targeting the ATP binding domain of heat shock protein 90α (HSP90α) to predict the dissociation rate …

Structure, Dynamics, And Redox Reactivity Of An All-Purpose Flavodoxin, Sharique Khan, Ahmadullah Ansari, Monica Brachi, Debarati Das, Wassim El Housseini, Shelley Minteer, Anne Frances Miller

Chemistry Faculty Research & Creative Works

The Flavodoxin Of Rhodopseudomonas Palustris CGA009 (Rp9Fld) Supplies Highly Reducing Equivalents To Crucial Enzymes Such As Hydrogenase, Especially When The Organism Is Iron-Restricted. By Acquiring Those Electrons From Photodriven Electron Flow Via The Bifurcating Electron Transfer Flavoprotein, Rp9Fld Provides Solar Power To Vital Metabolic Processes. To Understand Rp9Fld's Ability To Work With Diverse Partners, We Solved Its Crystal Structure. We Observed The Canonical Flavodoxin (Fld) Fold And Features Common To Other Long-Chain Flds But Not All The Surface Loops Thought To Recognize Partner Proteins. Moreover, Some Of The Loops Display Alternative Structures And Dynamics. To Advance Studies Of Protein–protein Associations …

Analyzing The Influence Of Design And Operating Conditions On Combustion And Emissions In Premixed Turbulent Flames: A Comprehensive Review, Medhat Elkelawy Prof. Dr. Eng., E. A. El Shenawy Prof. Dr., Hagar Alm-Eldin Bastawissi, Ibrahim Ali Mousa Eng., Mohamed M. Abdel-Raouf Ibrahim Dr. Eng.

Journal of Engineering Research

Recently, premixed combustion has dominated the field of combustion research worldwide. The current work is a review that addresses the effects of design and operating regimes on the combustion and emission characteristics of premixed turbulent flames. The study accounts for recent developments aimed at overcoming combustor operability issues that influence emissions and flame stability. Various experimental setups have been utilized in investigations, with results pertaining to performance and emissions concerning premixed turbulent flames. Thus, the objective of this paper is to provide a comprehensive review of the effects of swirl vane angles and equivalence fuel-air ratios for tests conducted both …

Recent Advances In Solar Photo(Electro)Catalytic Nitrogen Fixation, Jun-Bo Ma, Sheng Lin, Zhiqun Lin, Lan Sun, Chang-Jian Lin

Journal of Electrochemistry

Ammonia (NH₃) is an essential chemical in modern society. It is currently produced in industry by the Haber-Bosch process using H₂ and N₂ as reactants in the presence of iron-based catalysts at high-temperature (400–600 ^oC) and extremely highpressure (20–40 MPa) conditions. However, its efficiency is limited to 10% to 15%. At the same time, a large amount of energy is consumed, and CO₂ emission is inevitably. The development of a sustainable, clean, and environmentally friendly energy system represents a key strategy to address energy crisis and environmental pollution, ultimately aiming to achieve carbon neutrality. …

Advancements In Characterization Of Ancient Potteries From Southeast Asia: A Review Of Analytical Techniques, Chitnarong Sirisathitkul

Makara Journal of Science

Ancient potteries offer valuable information regarding technological advancements, life dynamics, cultural diversity, and trade routes in the past. Earthenware, stoneware, and porcelain from Southeast Asia have been characterized using several analytical techniques, as reviewed in this article. Fluorescent and diffracted X-rays give rise to elemental and phase compositions, respectively. Examination of molecular bonds requires vibrational spectroscopy, which is useful for the identification of organic materials in ancient potteries. With the advent of portable X-ray fluorescence and Raman spectrometry, on-site analysis of archeological ceramics is now possible. For in-depth analysis, synchrotron light sources can provide new insights into artifacts through X-ray …

Synthesis, Molecular Characteristics, And Antibacterial Assessment Of Marine Hydroid Aqueous Extract-Based Silver Bio-Nanoparticles, Fredryk Mandey, Aulia Rhamdani Arfan, Rugaiyah Andi Arfah

Makara Journal of Science

This investigation aims to synthesize, analyze the molecularity, and test the ability of bacterial inhibition capability of silver nanoparticles that have been synthesized by simply mixing silver nitrate and aqueous extracts of marine natural products with and without the addition of amylum as a stabilizing agent. This research, with and without the addition of amylum as a stabilizing agent, obtained 39.0 and 55.2 mg of solids of round-shaped morphology silver nanoparticles with diameters of 87.9 and 103.0 nm., respectively. In addition, the antibacterial testing assay against Staphylococcus aureus and Escherichia coli showed some considerably good results. S. aureus with the …

The Determination Of Pzc And Differential Capacitance Curve Of Platinum-Alkaline Polymer Electrolyte Interfaces, Chen-Xi Liu, Ze-Ping Zou, Mei-Xue Hu, Yu Ding, Yu Gu, Shuai Liu, Wen-Jing Nan, Yi-Chang Ma, Zhao-Bin Chen, Dong-Ping Zhan, Qiu-Gen Zhang, Lin Zhuang, Jia-Wei Yan, Bing-Wei Mao

Journal of Electrochemistry

Alkaline polymer electrolyte (APE) is the core component of modern alkaline hydrogen and oxygen fuel cells, and its single ion conductor nature makes the "electrode/APE" interfaces different from the conventional "electrode/solution" interfaces in terms of ion distribution, electrical double layer structure and polarization behavior. Due to the complexity of the APE and the associated solid-solid interfaces, fundamental investigations are challenging and deeper understanding of the structures and properties of such interfaces is in the infant stage. In this work, we aim to investigate the double layer structure from the aspects of differential capacitance curve and potential of zero charge (PZC) …

Micropatterning And Functionalization Of Single Layer Graphene: Tuning Its Electron Transport Properties, Miao-Miao Cui, Lian-Huan Han, Lan-Ping Zeng, Jia-Yao Guo, Wei-Ying Song, Chuan Liu, Yuan-Fei Wu, Shi-Yi Luo, Yun-Hua Liu, Dong-Ping Zhan

Journal of Electrochemistry

As a promising 2D material, graphene exhibits excellent physical properties including single-atom-scale thickness and remarkably high charge carrier mobility. However, its semi-metallic nature with a zero bandgap poses challenges for its application in high-performance field-effect transistors (FETs). In order to overcome these limitations, various approaches have been explored to modulate graphene's bandgap, including nanoscale confinement, external field induction, doping, and chemical micropatterning. Nevertheless, the stability and controllability still need to be improved. In this study, we propose a feasible method that combines electrochemical bromination and photolithography to precisely tune the electron transport properties of single layer graphene (SLG). Through this …

Commemorating Women Nobel Prize Laureates In Chemistry, Jordan Smith

Arkansas Women in STEM Conference

In this review study we describe contributions of women chemists who earned a Nobel Prize in Chemistry, notably the most prestigious award in the field. Based on our analysis of data, the number of women Nobel laureates in Chemistry is increasing with time. However, women still are the minority group compared to men in a pool of Nobel Prize winners in Chemistry.

In the current study we also compared women’s representation in chemistry to women’s representation in two other science fields of a Nobel Prize award: (i) Physics and (ii) Physiology or Medicine. Based on our analysis, the numbers of …

Computer Aided Design Of Aromatic Foldamer Targeting Protein-Protein Interaction, Bamidele Towolawi

Graduate Student and Postdoctoral Fellow Symposium

With the computational tools developed in our lab for accurate prediction of structures and solution dynamics of aromatic foldamers, we now target protein-protein interaction (PPI) by appending proteinogenic side chains on the external surfaces of the helical aromatic foldamers. Particularly, the activation of a regulatory protein NF-κB, a key player in the inflammatory response and cell proliferation, involves binding of NEMO (NF-κB Essential Modulator) with linear di-ubiquitin. In this study, we designed various sequences based on established protocols and investigated, by utilizing molecular dynamics (MD) simulations, their potential binding to di-ubiquitin, specifically targeting the NEMO binding interface. This study complements …

Multi-Scale Simulations Of Dynamic Protein Structures And Interactions, Yumeng Zhang

Doctoral Dissertations

Intrinsically disordered proteins (IDPs) are functional proteins that lack stable tertiary structures in the unbound state. They frequently remain dynamic even within specific complexes and assemblies. IDPs are major components of cellular regulatory networks and have been associated with cancers, diabetes, neurodegenerative diseases, and other human diseases. Computer simulations are essential for deriving a molecular description of the disordered protein ensembles and dynamic interactions for mechanistic understanding of IDPs in biology, diseases, and therapeutics. However, accurate simulation of the heterogeneous ensembles and dynamic interactions of IDPs is extremely challenging because of both the prohibitive computational cost and demanding force field …

High Resolution Mass Spectrometry As A Platform For The Analysis Of Polyoxometalates, Their Solution Phase Dynamics, And Their Biological Interactions., Daniel T. Favre

Doctoral Dissertations

Polyoxometalates (POMs) are a class of inorganic molecule of increasing interest to the inorganic, bioinorganic and catalytic communities among many others. While their prevalence in research has increased, tools and methodologies for the analysis of their fundamental characteristics still need further development. Decavanadate (V10) specifically has been postulated to have several unique properties that have not been confirmed independently. Mass spectrometry (MS) and its ability to determine the composition of solution phase species by both mass and charge is uniquely well suited to the analysis of POMs. In this work we utilized high-resolution mass spectrometry to characterize V10 in aqueous …