Chemistry 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.

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 …

Electrocatalytic Asymmetric Nozaki-Hiyama-Kishi Decarboxylative Coupling: Scope, Applications, And Mechanism, Yang Gao, Baiyang Jiang, Nathan C. Friede, Arianne C. Hunter, Dylan G. Boucher, Shelley D. Minteer, Matthew S. Sigman, Sarah E. Reisman, Phil S. Baran

Chemistry Faculty Research & Creative Works

The first general enantioselective alkyl-Nozaki-Hiyama-Kishi (NHK) coupling reactions are disclosed herein by employing a Cr-electrocatalytic decarboxylative approach. Using easily accessible aliphatic carboxylic acids (via redox-active esters) as alkyl nucleophile synthons, in combination with aldehydes and enabling additives, chiral secondary alcohols are produced in a good yield with high enantioselectivity under mild reductive electrolysis. This reaction, which cannot be mimicked using stoichiometric metal or organic reductants, tolerates a broad range of functional groups and is successfully applied to dramatically simplify the synthesis of multiple medicinally relevant structures and natural products. Mechanistic studies revealed that this asymmetric alkyl e-NHK reaction was enabled …

Acs Measurement Science Au In 2024, Shelley Minteer

Chemistry Faculty Research & Creative Works

No abstract provided.

Copolymerization Of Pyrrole And Carbazole Onto Polyester Textile, Mehmet Akif Küçükkaya, Utku Ustamehmetoğlu, Esma Sezer, Belkıs Ustamehmetoğlu

Turkish Journal of Chemistry

The purpose of this study was the polymerization of carbazole (Cz), pyrrole (Py) and copolymerization of them onto polyester (PES) textile with chemical oxidative method by using FeCl3. First, in order to determine the optimum conditions, the effect of polymerization steps, the immersion order of the PES to the oxidant and monomer solutions, time, monomer, oxidant, and surfactant concentrations and types on the conductivities of PES/PCz composite were investigated and at this conditions, conductive composite, PES/P[Py-co-Cz] was obtained. The highest conductivities were obtained as 12.4 mS/cm and 9.0 mS/cm for PES/PCz and PES/P[Py-co-Cz], respectively. Further characterization of PES/P[Py-co-Cz] was performed …

Influence Of Convective Heat Transfer Coefficients On Thermal Behaviour Of A Lithium-Ion Cell: A Numerical Study, Uğur Morali

Turkish Journal of Chemistry

In the current study, the impact of C-ratio, convective heat transfer coefficient, and free stream temperature on the maximal cell temperature and temperature uniformity was computationally and statistically examined. Results revealed that the free stream temperature was the main influential factor for the maximal cell temperature for both natural and forced convection conditions while the C-ratio was the most effective parameter for the temperature uniformity for both natural and forced convections. On the other hand, the contribution of the free stream temperature to the maximum battery temperature increased from 63% to 94% when the conditions were changed from natural convection …

Nonoxidative Dehydrogenation Of Propane Using Boron-Incorporated Silica-Supported Pt Sites Synthesized By Atomic Layer Deposition, Gokhan Çeli̇k

Turkish Journal of Chemistry

Nonoxidative dehydrogenation of propane to propylene using Pt-based supported catalysts is an active research area in catalysis because catalyst attributes of Pt sites can be controlled by careful design of active sites. One way to achieve this is by the addition of a second metal that may impart a change in the electron density of active sites, which in turn affects catalytic performance. In this study, bimetallic Pt and B sites were deposited on powder SiO2 using atomic layer deposition (ALD). Boron was first deposited on SiO2 via half-cycle ALD using triisoproplyborate as the B source. Following calcination, Pt deposition …

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

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 …

Palladium (0) Nanoparticles Distributed On Lanthanum (Iii) Oxide As An Effective Catalyst For The Methanolysis Of Hydrazine-Borane To Produce Hydrogen, Adem Rüzgar, Lokman Şener, Yaşar Karataş, Mehmet Gülcan

Turkish Journal of Chemistry

Pd (0) nanoparticles (NPs) distributed on lanthanum (III) oxide were ex situ generated from the reduction of Pd2+ ions using NaBH4 as reducing agent. The Pd/La2O3 displayed good catalytic activity in H2(g) releasing from the hydrazine-borane (HB) methanolysis reaction and it was identified by advanced techniques. Pd/La2O3 was found to be an active catalyst procuring three equiv. H2(g) per mole of HB. The results from TEM images represent the formation of Pd (0) NPs with an average particle size of 1.94 ± 0.1 nm on the surface of La2O3. Moreover, Pd/La2O3 with various Pd loadings were prepared and tested as …

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 …

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 …

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 …

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 …

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.

An Observational Framework For Constructing Ozone Isopleths From Long-Term Monitoring Data: Demonstration In Salt Lake City, Utah, 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 …

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 …

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 …

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

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 …

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 …

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 …

Use Of Dft Calculations As A Tool For Designing New Solvatochromic Probes For Biological Applications, Cynthia M. Dupureur

Educator Preparation & Leadership Faculty Works

The intramolecular charge transfer behavior of push–pull dyes is the origin of their sensitivity to environment. Such compounds are of interest as probes for bioimaging and as biosensors to monitor cellular dynamics and molecular interactions. Those that are solvatochromic are of particular interest in studies of lipid dynamics and heterogeneity. The development of new solvatochromic probes has been driven largely by the need to tune desirable properties such as solubility, emission wavelength, or the targeting of a particular cellular structure. DFT calculations are often used to characterize these dyes. However, if a correlation between computed (dipole moment) and experimentally measured …

Spontaneous Transfer Of Small Peripheral Peptides Between Supported Lipid Bilayer And Giant Unilamellar Vesicles, Emanuela Efodili, Ashlynn Knight, Maryem Mirza, Cedric Briones, Il Hyung Lee

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Vesicular trafficking facilitates material transport between membrane-bound organelles. Membrane protein cargos are trafficked for relocation, recycling, and degradation during various physiological processes. In vitro fusion studies utilized synthetic lipid membranes to study the molecular mechanisms of vesicular trafficking and to develop synthetic materials mimicking the biological membrane trafficking. Various fusogenic conditions which can induce vesicular fusion have been used to establish synthetic systems that can mimic biological systems. Despite these efforts, the mechanisms underlying vesicular trafficking of membrane proteins remain limited and robust in vitro methods that can construct synthetic trafficking systems for membrane proteins between large membranes (>1 …