Chemistry Commons^™

Upcycling Mask Waste To Carbon Capture Sorbents: A Combined Experimental And Computational Study, Mark Robertson, Alejandro Guillen Obando, Bianca Nunez, Haoyuan Chen, Zhe Qiang

Chemistry Faculty Publications and Presentations

Massive plastic pollution and grand scale emission of CO2 into the atmosphere represent two major and deeply connected societal challenges, which can have adverse impacts on climate, human health, and marine ecosystems. In particular, the COVID-19 pandemic led to substantially increased production, use, and discarding of disposable masks, a problem that requires urgent and effective technological solutions to mitigate their negative environmental impacts. Furthermore, over the years significant research efforts have sought to address the challenges of plastic waste and CO2 emission, such as development of chemical upcycling methods and low-cost CO2 capture sorbents at scale, respectively. In this work, …

Sar Study Of Niclosamide Derivatives In The Human Glioblastoma U-87 Mg Cells, Shizue Mito, Benxu Cheng, Benjamin A. Garcia, Daniela Gonzalez, Xin Yee Ooi, Tess C. Ruiz, Francisco Xavier Elisarraras, Andrew Tsin, Sue Anne Chew, Marco A. Arriaga

Chemistry Faculty Publications and Presentations

Glioblastoma is a lethal malignant brain tumor, and the development of efficient chemotherapeutic agents remains an urgent need. Niclosamide, an anthelmintic drug, which has been used to treat tapeworm infections more than 50 years, has recently attracted renewed attention due to its evident anticancer activities. It has been shown that niclosamide induces cytotoxicity in human glioblastoma U-87 MG cells corresponding with increased protein ubiquitination, ER stress, and autophagy. Furthermore, niclosamide showed down regulation of multiple pro-survival signaling pathways including Wnt/β-catenin, PI3K/AKT, MAPK/ERK, and STAT3, which further caused reduction of U87-MG cell viability. However, the molecular mechanisms of niclosimide and its …

Rotational Spectroscopy Of Nonafluoro-Tert-Butyl Alcohol, Zayra Leticia Gonzalez

Theses and Dissertations

Nonafluoro-tert-butyl alcohol (NFTBA) is an alcohol being used in medicine and for the analysis of physiochemical and biological properties. Quantum chemical calculations on NFTBA were carried out using cluster computers from the Texas Advanced Computing Center (TACC) at Austin, TX. We scanned the C–C–O–H dihedral angle for 36 steps with each step at 10 degrees at the B3LYP/aug-cc-pVTZ level in order to identify the stable conformations and the energy barriers. The geometry of nonafluoro-tert-butyl was studied using MP2 and B3LYP Density Functional Theory (DFT) with an aug-cc- pVTZ basis set. The calculated rotational constants and dipole moments were used to …

Synthesis And Processing Of Polymeric Materials For Hydrogen Storage, Dominic Adrewie

Theses and Dissertations

Hydrogen is one of the most promising alternatives and clean fuel sources, but it has faced several hurdles due to storage and transportation issues. Several methods have been proposed, developed, and are being improved. Key among these is the use of polymers as safe hydrogen storage media.

This work investigated the polymerization of methyl vinyl ketone using different concentrations 2,2’-Azobis(2-methylpropionitrile) as the initiator in a free radical polymerization mechanism. There was a subsequent analysis of the effect of the initiator concentration on the conversion rate and the molecular weight of the polymers produced with the help of Gel permeation chromatography. …

Investigation On The Synthesis, Application And Structural Features Of Heteroaryl 1,2-Diketones, Robert J. Wehrle, Alexander Rosen, Thu Vu Nguyen, Kalyn Koons, Eric Jump, Mason Bullard, Natalie Wehrle, Adam Stockfish, Patrick M. Hare, Abdurrahman Atesin, Tülay A. Ateşin, Lili Ma

Chemistry Faculty Publications and Presentations

A set of unsymmetrical heteroaryl 1,2-diketones were synthesized by a heteroarylation/oxidation sequence with up to 65% isolated yields. Palladium catalyst XPhos Pd G4 and SeO2 were the key reagents used in this methodology, and microwave irradiation was utilized to facilitate an efficient and ecofriendly process. The application of heteroaryl 1,2-diketones is demonstrated through the synthesis of an unsymmetrical 2-phenyl-3-(pyridin-3-yl)quinoxaline (5a) from 1-phenyl-2-(pyridin-3-yl)ethane-1,2-dione (4a). The lowest energy conformations of 4a and 5a were located using Density Functional Theory (DFT) at the M06-2X/def2-TZVP level of theory. Two lowest energy conformations of 4a differ with respect to the position of the N atom …

Multifunctional Nanomaterials For Energy Applications, Simas Rackauskas, Federico Cesano, Mohammed Jasim Uddin

Chemistry Faculty Publications and Presentations

No abstract provided.

Inorganic Cesium Lead Mixed Halide Based Perovskite Solar Materials Modified With Functional Silver Iodide, Vincent Obiozo Eze, Lucas Braga Carani, Haimanti Majumder, M. Jasim Uddin, Okenwa Okoli

Chemistry Faculty Publications and Presentations

Inorganic CsPbIBr2 perovskites have recently attracted enormous attention as a viable alternative material for optoelectronic applications due to their higher efficiency, thermal stability, suitable bandgap, and proper optical absorption. However, the CsPbIBr2 perovskite films fabricated using a one-step deposition technique is usually comprised of small grain size with a large number of grain boundaries and compositional defects. In this work, silver iodide (AgI) will be incorporated as an additive into the CsPbIBr2 perovskite precursor solution to prepare the unique perovskite CsI(PbBr2)1-x(AgI)x. The AgI additive in the precursor solution works as a nucleation promoter which will help the perovskite to grow …

The Scientific Method As A Scaffold To Enhance Communication Skills In Chemistry, Thomas D. Montgomery, Joanne Rae Buchbinder, Ellen S. Gawalt, Robbie J. Iuliucci, Andrew S. Koch, Evangelia Kotsikorou, Patrick E. Lackey, Min Soo Lim, Jeffrey Joseph Rohde, Alexander J. Rupprecht

Chemistry Faculty Publications and Presentations

Scientific success in the field of chemistry depends upon the mastery of a wide range of soft skills, most notably scientific writing and speaking. However, training for scientific communication is typically limited at the undergraduate level, where students struggle to express themselves in a clear and logical manner. The underlying issue is deeper than basic technical skills; rather, it is a problem of students’ unawareness of a fundamental and strategic framework for writing and speaking with a purpose. The methodology has been implemented for individual mentorship and in our regional summer research program to deliver a blueprint of thought and …

Total Synthesis Of Mansouramycin A, Abigail M. Zepeda

Theses and Dissertations

In 2009 bioactive compounds from marine Streptomyces species was isolated which resulted in deriving four isoquinoline-quinone alkaloids known as Mansouramycins A-D. There have been reports that there are 36 non-small cancer cells against cytotoxicity in Mansouramycins A-C in lung cancer, breast cancer, melanoma, and prostate cancer cells. Reports that have conducted total syntheses were all specific to a single compound only Mansouramycin A and D. However, in precedent methods, to obtain the derivatives with different substituents are limited when the substituents are on the fused-pyridine ring. Thus, a develop a systematic synthetic methods of isoquinoline-quinones, which are to be able …

Synthesis Of Gpr119 Interacting Drugs For Treatment Of Type Ii Diabetes, Tien M. Tran

Theses and Dissertations

Type II Diabetes is one of the leading causes of death in the United States and is categorized by high blood glucose levels, insulin deficiencies, and inhibition. Located in the pancreas and intestine, the G-Protein Receptor 119 (GPR119) was noted to have an important effect on insulin secretion. Previous studies found that when the receptor is activated, insulin secretion was upregulated which is vital for type II diabetes treatment. Compounds AR437735 and AR437948 are the proposed agonist and inverse agonist pair that will be synthesized and tested for bioactivity to the receptor. It is theorized that the different double-bonded atoms …

Structural Analysis Of [Ni(Dippe)] Fragment Using Computational Methods, Jennifer L. Sanchez

Theses and Dissertations

The structural analysis of the Nickel (Bisdiisopropylphospino)ethane, also known as [Ni(dippe)H]2, has been heavily studied in our group in collaboration with William D. Jones's group. A computational analysis of the [Ni(dippe)] fragment was performed to determine the structural relationship between the nickel center and its phosphine ligand, due to phosphines having both electronic and steric properties. The reactivity of the Nickel will be most dependent on the dippe ligand. A conformational search generated 244 conformers after a thorough minimization using Molecular Mechanic (MM) calculations where a thorough minimization was performed and then re-minimized using a SEED command until unique conformers …

Small-Molecule Ras Inhibitors As Anticancer Agents: Discovery, Development, And Mechanistic Studies, Shaila A. Shetu, Debasish Bandyopadhyay

Chemistry Faculty Publications and Presentations

Mutations of RAS oncogenes are responsible for about 30% of all human cancer types, including pancreatic, lung, and colorectal cancers. While KRAS1 is a pseudogene, mutation of KRAS2 (commonly known as KRAS oncogene) is directly or indirectly associated with human cancers. Among the RAS family, KRAS is the most abundant oncogene related to uncontrolled cellular proliferation to generate solid tumors in many types of cancer such as pancreatic carcinoma (over 80%), colon carcinoma (40–50%), lung carcinoma (30–50%), and other types of cancer. Once described as ‘undruggable’, RAS proteins have become ‘druggable’, at least to a certain extent, due to the …

Surface Modified Hybrid Znsno3 Nanocubes For Enhanced Piezoelectric Power Generation And Wireless Sensory Application, Sk Md Ali Zaker Shawon, Zaida D. Carballo, Valeria Suarez Vega, Chen Lin, Muhammad Sufian Rafaqut, Andrew Xu Sun, James Li, Mohammed Jasim Uddin

Chemistry Faculty Publications and Presentations

Piezoelectric Nanogenerators (PENGs), which can convert ambient mechanical stimuli into electrical energy, are held in high regard due to their cost-effectiveness, energy harvesting applications, and potential as self-powered sensors. We report an aluminum-doped zinc stannate (ZnSnO3) PENG that can achieve high electrical outputs with respect to the external force. In order to enrich the piezoelectric mechanics, a low-temperature solution method was adopted in our work to synthesize ZnSnO3 nanocubes with an average side length of only 30 – 55 nm. Furthermore, ZnSnO3 was doped with 1 wt% to 5 wt% of aluminum nanoparticles. We report that 2 wt% of aluminum …

Flexible Bielectrode-Based Highly Sensitive Triboelectric Motion Sensor: A Sustainable And Smart Electronic Material, Damian Zamora, Abu Masa Abdullah, Alejandro Flores, Haimanti Majumder, Muhtasim Ul Karim Sadaf, Bahareh Azimi, Serena Danti, M. Jasim Uddin

Chemistry Faculty Publications and Presentations

The self-powered and autonomous sensors are incredibly important in advanced engineering, especially defence science. The increasing necessity of simple and smart electronics requires to be sustainably flexible, wearable, and waterproof. Triboelectricity has been a widely used mechanism for motion sensing nowadays. Almost all devices based on triboelectricity require contact between two surfaces. Herein, a touchless triboelectric motion sensor for human motion sensing and movement monitoring is developed. The device was primarily fabricated using simple latex (cis-1,4-polyisoprene) structures and copper (electrode materials), which make it a very cost-effective device for sensory applications. The device is tested with specimens of different areas …

Role Of Imine Isomerization In The Stereocontrol Of The Staudinger Reaction Between Ketenes And Imines, Fernando P. Cossío, Abel De Cózar, Miguel A. Sierra, Luis Casarrubios, Jaime G. Muntaner, Bimal K. Banik, Debasish Bandyopadhyay

Chemistry Faculty Publications and Presentations

Computational–experimental analysis has allowed determining that the stereochemistry of the Staudinger reaction between ketenes and imines is strongly associated with the nature of the imine, which affects the two steps of the reaction. The first step, namely the nucleophilic attack of the sp2-hybridized nitrogen atom of the imine on the sp-hybridized carbon atom of the ketene, is affected by the energetically accessible in situ isomerization patterns of the imine. The second step consists of a conrotatory electrocyclization of the zwitterionic intermediate formed in the previous step. This latter pericyclic step depends on the inward/outward torquoelectronic effects generated by the substituents …

Electrospun Polyetherimide And Polybenzimidazole Fibers And Composites, Fatema Ha-Mim Binta Hafiz

Theses and Dissertations

In this study, polymer micro- and nanocomposite fibers with PBI and PEI as polymer, and exfoliated graphite and nitroxide-functionalized graphene oxides have been prepared. Electrospinning has been chosen as a fiber processing technique. This work describes the electrospinning process of the mentioned polymer fibers and composite fibers followed by their characterization by XRD, ATR, SEM, TGA, DSC and Tensile testing.

Electrospun Pcl And Pcl/Gel Microfiber Scaffolds As Prototypes For Anterior Cruciate Ligament (Acl) Regeneration And Repair, Diego Rivera

Theses and Dissertations

Polycaprolactone (PCL) is a polymer that has been a focus of tissue engineering due to its range of applicability for biomedical applications. Synthesis of PCL from a microwave-assisted and stannous octoate-catalyzed ring-opening reaction with ε-caprolactone was accomplished. Aligned-fiber microfiber mats were generated via electrospinning for characterization. PCL microfiber mats were characterized via FTIR and scanning electron microscopy. These PCL microfiber mats were mechanically tested to examine their applicability as tools for knee ligament repair. During tensile testing, non-fiber aligned mats lacked the sufficient elastic modulus. Fiber-aligned PCL samples both and gelatin-coated were tested and showed enhanced elastic modulus and extension …

Microwave Assisted Depolymerization Of Waste Pet Bottles Via Glycolysis, Kingsley Bassey

Theses and Dissertations

One of the most promising and sustainable chemical depolymerization methods for managing the complex environmental problem arising from waste poly(ethylene) terephthalate (PET) bottles is glycolysis. However key challenges such as longer reaction times, complex separation procedures for the depolymerized products, selectivity, thermally stable catalyst need to be addressed.

In this work, we investigated the glycolysis of waste PET under microwave conditions using 1,5,7-Triazabicyclo [4.4.0] dec5-ene (TBD) and 1,8-Diazabicyclo [5.4.0] undec-7-ene (DBU) as catalyst. We evaluated the effect of reaction parameters such as temperature, catalyst concentration and time on PET depolymerization rate (%PET conversion) and product yield. The reaction was conducted …

Flexible Quantum Dot Solar Cell With Nanostructure Titanium Dioxide Photoanode With Modified Counter Electrode, Haimanti Majumder

Theses and Dissertations

Because of unique photovoltaic properties, nanostructured morphologies of TiO2 on flexible substrate have been studied widely in recent years in dye-sensitized solar cells (DSSCs). Nanostructured electrode materials with high surface area can promote rapid charge transport and thus improve the light-to-current conversion efficiency. Herein, this project generates an improved photoanode with forest like photoactive TiO2 hierarchical microstructure using a simple and facile hydrothermal route. To improve the photocurrent efficiency, PbS quantum dot has been applied in different thicknesses to evaluate the best performance. The deposition of quantum dot was done by easy SILAR cycle. Four different SILAR cycle has been …

Total Synthesis Of E Stereoisomers Of Bilirubin Oxidation Products, Tess C. Ruiz

Theses and Dissertations

The purpose of the research was to synthesize the E stereoisomer of Bilirubin Oxidation Products that had not been synthesized through a total organic synthesis at the start of this project. There were numerous different procedures for the bromination of citraconic anhydride performed in an attempt to optimize yield and purity. A proposed scheme for the total synthesis of the E isomers was constantly updated and altered while the project was ongoing. The bioactivity of the compounds was to be tested if the project had been finished. This might have contributed to a greater understanding of their function and association …

The Impacts And In-Depth Study Of The Environmental Contaminant, Perfluorooctane Sulfonic Acid, And Its Interactions With Water, Karla Veronica Salazar

Theses and Dissertations

Perfluorooctanesulfonic acid (PFOS), similar to perfluorooctanoic acid (PFOA), is a synthetic chemical that has been classified as a persistent organic pollutant (POP) by the Stockholm Convention since 2009. Due to the wide previous usage, high stability, high bio-accumulative, and low degradative properties is the reason that PFOS has been found in several compartments of the environment including ocean water, ground water, air, and sediments. Due to the strong interactions generated by the sulfonic acid end, this compound has a tendency to stay in the environment for long periods of time and has proved to be difficult in the removal from …

An Innovative Triboelectric Stent Sensor: Prospective Cardiovascular Health Monitor Device, Ulises Vidaurri Romero

Theses and Dissertations

Previous research that has focused on TENGs have lacked the proper application of this energy generator. Currently, heart disease remains the leading cause of death in the United States. With increasing demand for self-sustainable medical devices, this nitinol health monitor sensor device (NHMS) integrates the TENG applications with medical applications. The NHMS features memory shape nitinol electrodes that preserves the device structure while using PDMS and PVDF triboelectric effect to measure heart rate, blood pressure, and breathing patterns. Three constant pressures were measured in this study. At a constant pressure of stage 1, the NHMS produces an average AC of …

Microwave Spectroscopy Of Cyclohexanecarboxylic Acid, Chlorosulfonic Acid, And Its Interaction With Water, Diego Erik Rodriguez

Theses and Dissertations

This study combines computational chemistry and microwave spectroscopy to simulate the behavior of two molecules: cyclohexanecarboxylic acid and chlorosulfonic acid. In this thesis, cyclohexanecarboxylic acid will be observed on its own. On the other hand, chlorosulfonic acid will be observed on its own as well as its interaction with one, two, and three water molecules. Chapter 1: Introduction will provide insight on published literature related to cyclohexanecarboxylic acid, chlorosulfonic acid, and perfluoroalkyl substances. Chapter 2: Computational Chemistry will provide the reader with information about the foundation of computational chemistry including theory and development of the science. Chapter 3: Microwave Spectroscopy …

Piezoelectric Signals In Vascularized Bone Regeneration, Delfo D’Alessandro, Claudio Ricci, Mario Milazzo, Giovanna Strangis, Francesca Forli, Gabriele Buda, Mario Petrini, Stefano Berrettini, M. Jasim Uddin, Serena Danti, Paolo Parchi

Chemistry Faculty Publications and Presentations

The demand for bone substitutes is increasing in Western countries. Bone graft substitutes aim to provide reconstructive surgeons with off-the-shelf alternatives to the natural bone taken from humans or animal species. Under the tissue engineering paradigm, biomaterial scaffolds can be designed by incorporating bone stem cells to decrease the disadvantages of traditional tissue grafts. However, the effective clinical application of tissue-engineered bone is limited by insufficient neovascularization. As bone is a highly vascularized tissue, new strategies to promote both osteogenesis and vasculogenesis within the scaffolds need to be considered for a successful regeneration. It has been demonstrated that bone and …

Synthesis Of Alkylthio Benzene Derivatives Via Simultaneous Diazotization And Nucleophilic Displacement, Abraham Alvarado, Juan D. Deleija, Jose J. Gutierrez

Chemistry Faculty Publications and Presentations

Alkylthio benzene derivatives were effectively synthesized by simultaneous diazotization of aromatic amines and nucleophilic displacement. The method is fairly general and proceeds in moderate yields. Product yields were comparable regardless of steric hindrance of the thiol or of the functional group present in the starting material. The newly developed procedure allowed for the incorporation of a tertiary alkylthio group, which cannot be easily introduced otherwise. The products were characterized by 1H NMR and 13C NMR.

Editorial: Discovery And Development Of Drugs For Neglected Diseases: Chagas Disease, Human African Trypanosomiasis, And Leishmaniasis, Gildardo Rivera, Navin B. Patel, Debasish Bandyopadhyay

Chemistry Faculty Publications and Presentations

Twenty tropical diseases have been listed by the World Health Organization (WHO) as Neglected Tropical Diseases (NTDs). These tropical diseases are called “neglected” for three primary reasons: 1) These diseases are widespread worldwide among the economically weaker (neglected?) section of the society; 2) Although the total number of mortality, morbidity, disability, and health disparity caused annually by the NTDs is more than that attributed by the so-called elite diseases like cancer, diabetes, human immunodeficiency virus/acquired immunodeficiency syndrome (HIV/AIDS), cardio- or neurological diseases but NTD patients do not receive comparable attention or treatment opportunities either from the governments or healthcare professionals …

Benzopyrazine-Based Small Molecule Inhibitors As Trypanocidal And Leishmanicidal Agents: Green Synthesis, In Vitro, And In Silico Evaluations, Jonathan Rock, Daniel Garcia, Omar Espino, Shaila A. Shetu, Manuel J. Chan-Bacab, Rosa Moo-Puc, Navin B. Patel, Gildardo Rivera, Debasish Bandyopadhyay

Chemistry Faculty Publications and Presentations

World Health Organization (WHO) identified twenty tropical disease categories as neglected tropical diseases (NTDs)1. Chagas’ disease (also known as American trypanosomiasis) and leishmaniasis are two major classes of NTDs. The total number of mortality, morbidity, and disability attributed each year due to these two categories of diseases in magnitudes is much higher than the so-called elite diseases like cancer, diabetes, AIDS, cardiovascular and neurodegenerative diseases. Impoverished communities around the world are the major victim of NTDs. The development of new and novel drugs in the battle against Chagas’ disease and leishmaniasis is highly anticipated. An easy and straightforward …

Software For The Frontiers Of Quantum Chemistry: An Overview Of Developments In The Q-Chem 5 Package, Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Shervin Fatehi

Chemistry Faculty Publications and Presentations

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and …

Molten-Salt-Assisted Annealing For Making Colloidal Znga2o4:Cr Nanocrystals With High Persistent Luminescence, Bhupendra B. Srivastava, Santosh K. Gupta, Swati Mohan, Yuanbing Mao

Chemistry Faculty Publications and Presentations

Persistent luminescent nanocrystals (PLNCs) in the sub-10 nm domain are considered to be the most fascinating inventions in lighting technology owing to their excellent performance in anti-counterfeiting, luminous paints, bioimaging, security applications, etc. Further improvement of persistent luminescence (PersL) intensity and lifetime is needed to achieve the desired success of PLNCs while keeping the uniform sub-10 nm size. In this work, the concept of molten salt confinement to thermally anneal as-synthesized ZnGa2O4:Cr3+ (ZGOC) colloidal NCs (CNCs) in a molten salt medium at 650 °C is introduced. This method led to significantly monodispersed and few agglomerated NCs with a much improved …

Applications Of Vanadium Phthalocyanine In Catalytic, Acid-Based Medium To Couple Sugar Molecules, Juan Ricardo Luna

Theses and Dissertations

The vanadium-substituted tetraazatetrabenzoporphyrin, vanadium phthalocyanine, was synthesized via reflux and characterized using FITR and XRD analysis. Subsequent to synthesis, the vanadium phthalocyanine was studied as a catalyst in redox reactions to convert fructose to different molecules, the products were predominately levulinic methyl ester and heptadionic acid. The ability to convert fructose to other compounds, such as alkyl levulinic derivative, is an important process to help eliminate reliance on traditional chemical feed stocks and promote alternative fuels. Levulinic acid has been commonly used as a starting material in the synthesis of biofuels and a precursor for pharmaceuticals, plasticizers, THF derivatives, γ-valerolatone. …