Physical Sciences and Mathematics Commons^™

An Efficient One-Pot And Simple Multicomponent Approach To The Synthesis Of Highly Functionalized Furans Containing Dialkyl Phenol, Fourogh Jalili Milani, Mahmoud Nassiri, Jaber Salehzadeh

Turkish Journal of Chemistry

In this study, arylglyoxals, acetylacetone, and 2,6-dimethyl phenol or 2,6-di-tert-butyl phenol are combined to efficiently synthesize a series of 1-(4-(3,5-dialkylphenyl)-2-methyl-5-phenylfuran-3-yl) ethan-1-one derivatives in excellent yields. These reactions were carried out in acetone at reflux under catalyst-free conditions in the presence of triethylamine as a base for 3 h. NMR, FT-IR, EI-MS, and elemental studies were used to characterize the products' structural characteristics. The present study has also several benefits, such as excellent yields and the ease of workup procedure, making it an appealing, practical, and acceptable one-pot method for producing functionalized derivatives of dialkyl furan.

Voltammetric Measurement Of Catechol-O-Methyltransferase Inhibitor Tolcapone In The Pharmaceutical Form On The Boron-Doped Diamond Electrode, Musa Kiran, Yavuz Yardim

Turkish Journal of Chemistry

This study presents an electroanalytical approach to measure the catechol-O-methyltransferase (COMT) inhibitor tolcapone (TOL) using a boron-doped diamond (BDD) electrode. The application of cyclic voltammetry (CV) technique revealed that TOL exhibited a distinct, diffusion-controlled, irreversible anodic peak at a potential of approximately +0.71 V (vs. Ag/AgCl) in a 0.1 mol L–1 phosphate buffer solution (PBS) with a pH of 2.5. The oxidation of TOL is highly dependent on the pH and supporting electrolytes. Based on the data obtained from the pH investigation, a proposed mechanism for the electro-oxidation of TOL is suggested. Using the square wave voltammetry (SWV) technique, a …

Optimized Intermediate Layer Formation And Electroless Plating Methods To Obtain Supported Dense Pd Surfaces, Gamze Gümüşlü Gür, Berna Toprak

Turkish Journal of Chemistry

Dense metallic membranes, especially Pd and Pd alloys, have been intensely investigated to provide an alternative and economical way to obtain H2 with ultrahigh purity. To overcome the high cost of Pd, composite membrane structures that comprise a thin layer of Pd are utilized. However, it is a challenge to obtain a thin, dense, and uniform Pd layer on the support materials. This study investigates the parametric analysis of γ-Al2O3 interlayer formation and the electroless Pd plating (Pd ELP) procedures on α-Al2O3 supports with the aim to achieve a thin, uniform Pd surface without annealing. Adjustments in PEG/PVA concentration, dipping …

Sustainability Of Biogas Production From Anaerobic Digestion Of Food Waste And Animal Manure, Sharath Kumar Ankathi, Utkarsh S. Chaudhari, Robert Handler, David R. Shonnard

Michigan Tech Publications, Part 2

Anaerobic digestion (AD) involves a set of microbiological reactions and physio-chemical processes to generate biogas, a mixture of predominantly CH4 and CO2. It is commercialized globally; however, AD has limited commercial applications in the U.S. compared to other regions of the world. The main objective of this article is to review different studies on socio-economic and environmental aspects and policies of biogas/biomethane production and to focus on resource availability. The key outcome from this review shows that the anaerobic digestion of food waste and animal manure has great potential to achieve economic and environmental benefits compared to other waste management …

Papain-Catalyzed Synthesis Of Oligolysine In Low-Water Organic Reaction Media, Lakshmi Priya Ravikrishna, Krishnamurthi Tamilarasan, Vairamani Mariappanadar, Shubhender Kapila, Mathur Rajesh

Chemistry Faculty Research & Creative Works

Oligopeptides of l-lysine have the potential for applications in various scientific and technical areas. The number of residues in polycationic compounds such as oligolysine is also reported to have an effect on its biological properties. Hence, there is a necessity for developing efficient oligolysine synthesis methods where the oligopeptide dispersity can be tailored, along with optimum yield values. The ability of proteases to reverse their proteolytic activity to synthesize peptides has been reported in the literature. However, protease-catalyzed synthesis of oligopeptides of basic amino acids such as lysine in aqueous buffers is hindered by unfavorable thermodynamics. In this work, a …

Butterworth Filter To Reduce Reactivity Fluctuations, Daniel Suescún-Díaz, Geraldyne Ule-Duque, Luis E. Cardoso-Páez

Karbala International Journal of Modern Science

In this study, we introduce the calculation of reactivity in nuclear reactors. The proposed method uses the Euler-Maclaurin series to approximate the integral in the inverse equation of point kinetics. The approximation is done with the first three terms, the first term represents the approximation of a zero-order sum, the second term the trapezoidal rule and the third term the first Bernoulli number. These three terms improve the approximation, along with an estimate of the neutron density using the prompt jump approximation. To reduce neutron density fluctuations, a second-order Butterworth filter for the reactivity calculation was implemented, which offers the …

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

ASPIRE 2024

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.

Mesoporous Re0.5ce0.5o2-X Fluorite Electrocatalysts For The Oxygen Evolution Reaction, Sreya Paladugu, Ibrahim Munkaila Abdullahi, Harish Singh, Sam Spinuzzi, Manashi Nath, Katharine Page

Chemistry Faculty Research & Creative Works

Developing highly active and stable electrocatalysts for the oxygen evolution reaction (OER) is key to improving the efficiency and practical application of various sustainable energy technologies including water electrolysis, CO₂ reduction, and metal air batteries. Here, we use evaporation-induced self-assembly (EISA) to synthesize highly porous fluorite nanocatalysts with a high surface area. In this study, we demonstrate that a 50% rare-earth cation substitution for Ce in the CeO₂ fluorite lattice improves the OER activity and stability by introducing oxygen vacancies into the host lattice, which results in a decrease in the adsorption energy of the OH* intermediate in …

Co2 Uptake By Microporous Carbon Aerogels Derived From Polybenzoxazine And Analogous All-Nitrogen Polybenzodiazine Aerogels, Vaibhav A. Edlabadkar, Rushi U. Soni, A. B.M.Shaheen Ud Doulah, Stephen Y. Owusu, Samuel Hackett, Joshua M. Bartels, Nicholas Leventis, Chariklia Sotiriou-Leventis

Chemistry Faculty Research & Creative Works

The rapid rise of carbon dioxide in the atmosphere contributes to global warming and ocean acidification. Carbon capture is considered essential for keeping the atmospheric CO₂ levels from rising further. This work addresses the question of whether nitrogen or oxygen lining of the surfaces of carbon-based CO₂ absorbers is more efficient for CO₂ capture. Polybenzodiazine (PBDAZ) aerogels are carbon-aerogel precursors that were prepared recently (2023) as all-nitrogen structural analogues to well-known polybenzoxazine (PBO) aerogels. However, owing to the fact that the carbonization chemistries of both PBO and PBDAZ aerogels require a prior oxidative aromatization step in air …

New Features Of Laboratory-Generated Epfrs From 1,2-Dichlorobenzene (Dcb) And 2‑Monochlorophenol (Mcp), Lavrent Khachatryan, Marwan Y. Rezk, Divine Nde, Farhana Hasan, Slawomir Lomnicki, Dorin Boldor, Robert Cook, Phillip Sprunger, Randall W. Hall, Stephania Cormier

Natural Sciences and Mathematics | Faculty Scholarship

The present research is primarily focused on investigating the characteristics of environmentally persistent free radicals (EPFRs) generated from commonly recognized aromatic precursors, namely, 1,2-dichlorobenzene (DCB) and 2- monochlorophenol (MCP), within controlled laboratory conditions at a temperature of 230 °C, termed as DCB230 and MCP230 EPFRs, respectively. An intriguing observation has emerged during the creation of EPFRs from MCP and DCB utilizing a catalyst 5% CuO/SiO2, which was prepared through various methods. A previously proposed mechanism, advanced by Dellinger and colleagues (a conventional model), postulated a positive correlation between the degree of hydroxylation on the catalyst’s surface (higher hydroxylated, HH and …

Machine Learning Model And Molecular Docking For Screening Medicinal Plants As Hiv-1 Reverse Transcriptase Inhibitors, Muthia Rahayu Iresha, Firdayani Firdayani, Agam Wira Sani, Nihayatul Karimah, Shelvi Listiana, Irfansyah Yudhi Tanasa, Arief Sartono, Ayu Masyita

Karbala International Journal of Modern Science

The human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) plays a significant role in viral replication and is one of the targets for anti-HIV. However, a mutation in viral strains rapidly developed the resistance of the com-pounds to the protein, reducing the effectiveness of the inhibitors. This work seeks to utilize machine learning-based quantitative structure-activity relationship (QSAR) analysis in combination with molecular docking simulations to forecast the presence of active compounds derived from medicinal plants. Specifically, the objective is to identify com-pounds that have the potential to operate as inhibitors of HIV-1 reverse transcriptase (RT), encompassing both wild-type and …

Pisa Printing Microneedles With Controllable Aqueous Dissolution Kinetics, Aaron Priester, Jimmy Yeng, Yuwei Zhang, Krista Hilmas, Risheng Wang, Anthony J. Convertine

Chemistry Faculty Research & Creative Works

This study focused on the development of high-resolution polymeric structures using polymer-induced self-assembly (PISA) printing with commercially available digital light-processing (DLP) printers. Significantly, soluble solids could be 3D-printed using this methodology with controllable aqueous dissolution rates. This was achieved using a highly branched macrochain transfer agent (macro-CTA) containing multiple covalently attached CTA groups. In this work, the use of acrylamide as the self-assembling monomer in isopropyl alcohol was explored with the addition of N-(butoxymethyl)acrylamide to modulate the aqueous dissolution kinetics. PISA-printed microneedles were observed to have feature sizes as small as 27 μm, which was close to the resolution limit …

Historical Analysis Of Urban Dust Generated By The Great Salt Lake Playa, Callum Flowerday, Jaron C. Hansen, Rebekah Stanley, Kaitlyn Brewster

ScholarsArchive Data

Historical PM10 filters, provided by the Utah Division of Air Quality, were analyzed for elemental composition of various metals. This was done using ICP-MS.

Also included, EPA PM10 historical data and bathymetry data provided by the Utah USGS.

Historical Ozone Isopleths For Salt Lake Valley, Ut, Usa, Callum Flowerday, Isaac Sudweeks, Brad Adams, Jaron C. Hansen

ScholarsArchive Data

EPA quality assured data, collected by the Utah Division of Air Quality, was used for this analysis.

Unimer Suppression Enables Supersaturated Homopolymer Swollen Micelles With Long-Term Stability After Glassy Entrapment, Eric R. Williams, Christian X. Ruff, Morgan Stefik

Faculty Publications

Micelle sizes are critical for a range of applications where the simple ability to adjust and lock in specific stable sizes has remained largely elusive. While micelle swelling agents are well-known, their dynamic re-equilibration in solution implies limited stability. Here, a non-equilibrium processing sequence is studied where supersaturated homopolymer swelling is combined with glassy-core (“persistent”) micelles. This path-dependent process was found to sensitively depend on unimer concentration as revealed by DLS, SAXS, and TEM analysis. Here, lower-selectivity solvent combinations led to the formation of unimer-homopolymer aggregates and eventual precipitation, reminiscent of anomalous micellization. In contrast, higher-selectivity solvents enabled supersaturated homopolymer …

Determining The Surface PKA Of Perfluorooctanoic Acid, Lila J. Musegades, Owen P. Curtin, Jenée D. Cyran

Chemistry and Biochemistry Faculty Publications and Presentations

Perfluorooctanoic acid (PFOA) is an environmentally prevalent and persistent organic pollutant with toxic and bioaccumulative properties. Despite the known importance of perfluorinated pollutants in the global environment, molecular-level details of the physicochemical behavior of PFOA on aqueous interfaces remain poorly understood. Here, we utilized two surface-specific techniques, vibrational sum frequency generation spectroscopy (SFG) and surface tensiometry, to investigate the pH-induced structural changes of PFOA and octanoic acid (OA) and determined the apparent pK_a at the air–water surface. The SFG spectra and surface activity model were investigated over a wide range of pHs. With the surface tension measurements, the …

Sulfate Enhances The Adsorption And Retention Of Cu(Ii) And Zn(Ii) To Dispersed And Aggregated Iron Oxyhydroxide Nanoparticles, Emma M. Kocik, Abigail Kim, Miranda L. Aiken, Lauren Smith, Christopher S. Kim

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The adsorption and retention of metal ions to nanoscale iron (hydr)oxides in aqueous systems is significantly influenced by prevailing environmental conditions. We examined the influence of sulfate, the second most common anion in seawater that is present in many other natural aquatic systems, on the adsorption and retention of Cu(II) and Zn(II) to synthetic iron oxyhydroxide nanoparticles (NPs) and their aggregates. Batch uptake experiments with monodisperse NPs and NPs aggregated by changes in pH, ionic strength, and temperature were conducted over sulfate concentrations ranging from 0 to 0.30 M. The introduction of 0.03 M sulfate significantly increased the initial adsorption …

Computational Study Of Binding Of Oseltamivir To Neuraminidase Mutants Of Influenza A Virus, Muhammad Arba, Sri Wahyuli, Setyanto Tri Wahyudi, Amir Karton, Chun Wu

College of Science & Mathematics Departmental Research

Oseltamivir (OTV), which targets the neuraminidase (NA) of Influenza A virus (IAV), has been reported to develop resistance. Here, we performed a computational study on the binding modes of OTV in the wild-type and popular mutants of IAV NA (E119A, E119D, E119G, H274Y, I117T, I117V, I117V-E119A, K150N, N294S, R292K, V116A, and Y252H). The Arg118, Glu119, Asp151, Arg152, Glu276, Arg292, and Arg371 were identified as crucial interacting residues with the drug. The energy decomposition analysis showed that with few exceptions, the dispersion interaction is the dominant interaction, followed by the charge-transfer and polarization interactions. The affinities for OTV were greatly reduced …

Maximizing Charge Dynamics In Znin2s4/Cn Van Der Waals Heterojunction For Optimal Hydrogen Production From Photoreforming Of Glucose, Jinqiang Zhang, Xinyuan Xu, Lei Shi, Huayang Zhang, Shaobin Wang, Hongqi Sun

Research outputs 2022 to 2026

Biomass photoreforming stands out as a promising avenue for green hydrogen, leveraging solar energy for the generation and transformation of clean and renewable energy resources. The pursuit of efficient photocatalysts is motivated by the unsatisfied hydrogen evolution performance arising from the complex and stubborn structure of biomass. Herein, we loaded 2-dimensional (2D) ZnIn2S4 onto 2D carbon nitride nanosheets, resulting in the formation of Van der Waals (VDW) heterojunctions (ZIS/CN). Band structure and morphology of CN were rationally tailored through precursor engineering to effectively magnify interfacial internal electric field and minimize diffusion pathway within the VDW heterostructure, realizing optimal charge dynamics …

Unusual Catalytic Strategy By Non-Heme Fe(Ii)/2-Oxoglutarate-Dependent Aspartyl Hydroxylase Asph, Anandhu Krishnan, Sodiq Waheed, Ann Varghese, Fathima Hameed Cherilakkudy, Christopher J. Schofield, Tatyana G. Karabencheva-Christova

Michigan Tech Publications, Part 2

Biocatalytic C-H oxidation reactions are of important synthetic utility, provide a sustainable route for selective synthesis of important organic molecules, and are an integral part of fundamental cell processes. The multidomain non-heme Fe(ii)/2-oxoglutarate (2OG) dependent oxygenase AspH catalyzes stereoselective (3R)-hydroxylation of aspartyl- and asparaginyl-residues. Unusually, compared to other 2OG hydroxylases, crystallography has shown that AspH lacks the carboxylate residue of the characteristic two-His-one-Asp/Glu Fe-binding triad. Instead, AspH has a water molecule that coordinates Fe(ii) in the coordination position usually occupied by the Asp/Glu carboxylate. Molecular dynamics (MD) and quantum mechanics/molecular mechanics (QM/MM) studies reveal that the iron coordinating water is …

Multi-Agent System For Portfolio Profit Optimization For Future Stock Trading, Usha Devi, Mohan R

Karbala International Journal of Modern Science

Stock trading highly contributes to the economic growth of the country. The stock trading objective is to earn profits with buy/sell/hold decisions on the set of stocks in the portfolio. The portfolio optimization problem is finding the decision sequence that leads to higher profit and lower risk. Portfolio optimization is challenging due to complex price history patterns and an uncertain environment. Incorrect decisions in stock trading lead to massive losses. The proposed Multi-Agent System for Portfolio Profit Optimization (MASPPO) aims to optimize trading profit and reduce risk with accurate predictions. The proposed model integrates the Fuzzy c-means with the Deep …

An Itpa Enzyme With Improved Substrate Selectivity, Nicholas E. Burgis, Kandise Vanwormer, Devin Robbins, Jonathan Smith

Chemistry and Biochemistry Faculty Publications

Recent clinical data have identified infant patients with lethal ITPA deficiencies. ITPA is known to modulate ITP concentrations in cells and has a critical function in neural development which is not understood. Polymorphism of the ITPA gene affects outcomes for both ribavirin and thiopurine based therapies and nearly one third of the human population is thought to harbor ITPA polymorphism. In a previous site-directed mutagenesis alanine screen of the ITPA substrate selectivity pocket, we identified the ITPA mutant, E22A, as a gain-of function mutant with enhanced ITP hydrolysis activity. Here we report a rational enzyme engineering experiment to investigate the …

College Of Natural Sciences 2023 Year-End Publication, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Page 1 Dean's Message
Page 3 Department Highlights
Page 4 One Day for State
Page 5 Noble Prize Winner Speaks on Campus
Page 6-7 Faculty Excellence
Page 8-9 Student Excellence
Page 10 Outreach Program
Page 10 Events and Traditions
Page 11 Connections Abroad
Page 12 Student Spotlight
Page 13 Alumni Spotlight
Page 14 First Ever Drone Day
Page 15 Grand Opening of POET Bioproducts Center
Page 16 Work Anniversaries

New Discoveries On Protein Recruitment And Regulation During The Early Stages Of The Dna Damage Response Pathways, Kelly Waters, Donald E. Spratt

Chemistry

Maintaining genomic stability and properly repairing damaged DNA is essential to staying healthy and preserving cellular homeostasis. The five major pathways involved in repairing eukaryotic DNA include base excision repair (BER), nucleotide excision repair (NER), mismatch repair (MMR), non-homologous end joining (NHEJ), and homologous recombination (HR). When these pathways do not properly repair damaged DNA, genomic stability is compromised and can contribute to diseases such as cancer. It is essential that the causes of DNA damage and the consequent repair pathways are fully understood, yet the initial recruitment and regulation of DNA damage response proteins remains unclear. In this review, …

Evaluating The Reliability And Accuracy Of Alchemical Binding Free Energy Methods And Calculations, Fnu Sheenam

Dissertations, Theses, and Capstone Projects

Molecular recognition plays a crucial role in various biological processes, such as enzymatic reactions, signal transduction, and genetic information processing. Investigating how proteins selectively bind to their partners is an active research area, but there is a lack of experimental details on protein structures and interactions in molecular complexes. Computational techniques based on macromolecular structures offer a way to predict protein-ligand interactions and explore their recognition mechanisms. Estimating binding affinities, particularly through alchemical binding free energy calculations, has become valuable in supporting drug discovery. This work introduces new methodologies, utilizing the Alchemical Transfer Method, to address issues like poor convergence …

Stereospecific Cross-Coupling Reactions Of Vinyl Triflates And An Investigation Of The Synthesis And Reactivity Of Activated Alkyltricyclohexylstannanes, Pejman Ghaemimohammadi

Dissertations, Theses, and Capstone Projects

Organic chemistry exists in all aspects of everyday life from polymers to pharmaceutics. Formation of carbon-carbon bonds is essential for the synthesis of complex organic compounds. This goal can be achieved by using transition metal catalysts. Second-row transition metals such as Pd, Pt, Rh, and Ir have shown remarkable efficacy in these reactions. Metal-catalyzed cross-coupling reactions form carbon-carbon bonds between electrophiles and nucleophiles using transition metal catalysts. Pd is mainly used in this reaction.

Transition metal-catalyzed cross-coupling reactions that form a bond between two C(sp²) carbons have been widely studied over the past decades. C(sp²)-C(sp^{3 …}

Studies Of Oxidopyrylium Ylide Dimers And Their Utility In The Synthesis Of Densely Functionalized Troponoids, Daniel V. Schiavone

Dissertations, Theses, and Capstone Projects

Herein, we describe our efforts to investigate mechanistic considerations of oxidopyrylium ylides and their use in cycloadditions to form complex bicyclic structures and the advancement of these cycloadducts to the synthesis of densely functionalized tropolones. This work also describes applications of tropolones as biologically relevant structures and dynamic fluorophores.

In Chapter 1, we expand upon previous studies done in the Murelli Lab describing the ability of 3-hydroxy-4-pyrone derived oxidopyrylium dimers to revert back to ylides in situ and as result can be used as a clean oxidopyrylium ylide source in accessing oxabicyclic compounds. Intermolecular cycloadditions of these ylides can be …

Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave

Dissertations, Theses, and Capstone Projects

The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the …

The Effect Of Variation Of N-Substituents On Oxidopyridinium Ions In (4+3) Cycloadditions, Zahria Patrick, Madison Clark

Undergraduate Research Symposium

The aim of this research project is to expand the scope of 4 + 3 cycloadduct chemistry by varying functional groups attached to the prerequisite oxidopyridinium ion for each respective cycloadduct product. While N-substitution of the pyridinium precursor is known to proceed smoothly if alkylated by a lone methyl group, we evaluated the effect a larger alkyl group would have on the overall yield of the 4 + 3 cycloadduct product.

Isobutyl triflate, generated from the known reaction between isobutyl alcohol and triflic anhydride, was reacted with ethyl 5-hydroxy-nicotinate to generate the respective N-isobutyl oxidopyridinium ion in quantitative …

The Roaring Lion Of Berlin: The Life, Thought, And Influence Of Eugen Dühring, Arden Roy

Undergraduate Research Symposium

The life and influence of 19th-century German polymath Eugen Dühring remain but a mere footnote in the history of ideas, being primarily relegated to the status of little more than a theoretical rival to Marxism in the German socialist movement and the occasional object of Freidrich Nietzsche's rhetorical flogging. Despite the current consensus on the subject, Eugen Dühring was a scholar of vast, remarkable learnedness, contributing greatly to philosophy, economics, and the natural sciences. The aim of this talk will be to clear the fog surrounding the life and work of the controversial blind scholar and give an account of …