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Articles 61 - 90 of 474
Full-Text Articles in Chemistry
Separating The R Vs. S Enantiomers Of A Quinoline Aimed At Inhibiting The Allosteric Binding Pocket Of Hiv-1 Integrase, Madison Canfield
Separating The R Vs. S Enantiomers Of A Quinoline Aimed At Inhibiting The Allosteric Binding Pocket Of Hiv-1 Integrase, Madison Canfield
Honors Theses
HIV-1 is a retroviral disease that infects CD4+ T cells in the body. Once inside the body, HIV-1 uses human cell machinery to replicate and reproduce using several enzymes to reverse transcribe viral RNA to DNA and integrate the viral DNA into the human genome to reproduce. Several drugs, such as NRTIs, INSTIs, NNRTIs, and PIs, have been created to inhibit specific parts of the viral life cycle and are used in combination to fight HIV-1. However, these medications face challenges of viral mutation and resistance, which increases the importance of creating more potent and effective drugs. Recently, a new …
Separating The R Vs. S Enantiomers Of A Quinoline Aimed At Inhibiting The Allosteric Binding Pocket Of Hiv-1 Integrase, Madison Canfield
Separating The R Vs. S Enantiomers Of A Quinoline Aimed At Inhibiting The Allosteric Binding Pocket Of Hiv-1 Integrase, Madison Canfield
Honors Theses
HIV-1 is a retroviral disease that infects CD4+ T cells in the body. Once inside the body, HIV-1 uses human cell machinery to replicate and reproduce using several enzymes to reverse transcribe viral RNA to DNA and integrate the viral DNA into the human genome to reproduce. Several drugs, such as NRTIs, INSTIs, NNRTIs, and PIs, have been created to inhibit specific parts of the viral life cycle and are used in combination to fight HIV-1. However, these medications face challenges of viral mutation and resistance, which increases the importance of creating more potent and effective drugs. Recently, a new …
Modeling Surface Structures For The Capture Of Carbon Dioxide, Paige Freyre
Modeling Surface Structures For The Capture Of Carbon Dioxide, Paige Freyre
Honors Theses
Our research utilized a modified graphene surface model to simulate capture of carbon dioxide and nitrogen gas based on van der Waals forces and hydrogen bonding. We completed an extensive review of the literature for model and experimental surfaces used to trap carbon dioxide and nitrogen gas into structures and pores with varying functional groups, pore sizes, and pore structures. We replicated the design of selected published models and compared their and our calculated binding energies. We used Scigress (Fujitsu) software with the Molecular Mechanics MM3 parameter set to perform calculations to analyze a proposed graphene surface pore lined with …
Synthesis And Characterization Of Rhenium 2,2′-Pyridylnaphthyridine Metal Complexes, Benjamin F. Solomon
Synthesis And Characterization Of Rhenium 2,2′-Pyridylnaphthyridine Metal Complexes, Benjamin F. Solomon
Honors Theses
Rhenium (Re) is a group 7 heavy 5d transition metal in the same family as manganese (Mn) and technetium (Tc). Re-carbonyl complexes are known to be catalysts for many different kinds of reactions from C-C bond formation to reduction reactions like CO2 reduction (CO2RR)1,2. With this in mind, we have prepared a set of six Re-carbonyl complexes of 2,2′-pyridyl-1,6-naphthyridine (1,6- pynap) and 2,2′-pyridyl-1,8-naphthyridine (1,8-pynap), a redox non-innocent ligand containing a bpy moiety as well as an additional aryl nitrogen binding location at which another metal-ligand bond could form. We have synthesized these complexes as precursors …
Characterization Of Shinella 6-Hydroxy-(L)-Nicotine Oxidase (6hlno-Se), Kaitrin Funckes
Characterization Of Shinella 6-Hydroxy-(L)-Nicotine Oxidase (6hlno-Se), Kaitrin Funckes
Honors Theses
6-hydroxy-(L)-nicotine oxidase, isolated from the organism Shinella sp. HZN7 (6HLNO-SE), is an enzyme that during the catabolism of nicotine catalyzes the oxidation of (S)-6-hydroxynicotine to 6-hydroxypseudeooxynicotine. This enzyme is a member of the monoamine oxidase (MAO) structural family of flavoproteins, which contain a highly conserved FAD-binding domain. Within the binding domain is a conserved lysine residue that can be traced throughout evolutionary history in this family. 6HLNO isolated from Arthrobacter nicotinovorans serves as a model enzyme for the one isolated from Shinella as both catalyze the same reaction in this biochemical pathway and much has been studied about the Arthrobacter …
Computational Study Of The Rotational Barrier In Indole Derivatives, Javaughn Martinez
Computational Study Of The Rotational Barrier In Indole Derivatives, Javaughn Martinez
Honors Theses
The purpose of this computational study is to understand the rotational barrier in indole derivatives, leading to stereoisomers, specifically atropisomers, which will impact the research direction focused on the development of a porphyrin hosts in Professor Starnes’s group. The Starnes research group is working to synthesize a porphyrin host that can function as a sensor or to remove harmful and deleterious anions such as phosphate and nitrates (Busschaert, et al, 2015). We will utilize the data provided to understand the required energy to restrict a rotation around the indole-benzene bond. To do so, the indole derivatives will be studied using …
Computational Investigation Of Porphyrin-Based Host Design For Anions And Ion Pairs, Symphony Hill
Computational Investigation Of Porphyrin-Based Host Design For Anions And Ion Pairs, Symphony Hill
Honors Theses
Little research has heretofore been devoted to studying the binding interactions between porphyrin-based molecular hosts and anions or ion pairs. Such interactions could be important in synthesizing molecules capable of detecting, binding, extracting, and transporting ions of biological, environmental, and industrial significance. With this in mind, computational studies of nine different porphyrin hosts were performed to examine the structural and binding properties of each molecule and potential ion guests. Using the Spartan computational chemistry software, each porphyrin was modeled and binding was tested with a number of ions of different shapes and sizes. Data was then collected regarding the distances …
Substituent Effect Analysis On Halogen Bonding Interactions, Summer Hanson
Substituent Effect Analysis On Halogen Bonding Interactions, Summer Hanson
Honors Theses
This study was used to determine the significance of substituents placed on aromatic molecules and how electron-donating groups (EDG) and electron-withdrawing groups (EWG) affect the strength of the halogen bond. Each study involved the same substituents, each differing in electron-withdrawing and electron-donating capability. Five different systems were created on computational software to evaluate the distance between the halogen bond donor and halogen bond acceptor. In two studies, the goal was to find the best electron-donor on the halogen bond acceptor (donor of electron density) while the halogen bond donor remained constant. For one study, the goal was to determine the …
Selective Melt Recrystallization Of Acetaminophen Polymorphs Through Environmental Control, Eleanor Lowe
Selective Melt Recrystallization Of Acetaminophen Polymorphs Through Environmental Control, Eleanor Lowe
Honors Theses
Polymorphism is the ability for a molecule to crystallize into multiple different structures in the solid state. The preparation of one polymorph over another is practically important to pharmaceutical development, as properties of polymorphs can vary and impact the drug delivery method. Polymorph outcomes depend heavily on the environment in which the crystal is nucleated, or initially formed. Acetaminophen, the active ingredient in Tylenol, is one example of a polymorphic compound. Here we use acetaminophen as a model system to better understand primary factors controlling polymorph selection and interconversion. We hypothesize a specific atmospheric environmental factor plays large role in …
Deposited Cigarette Smoke As A Driver Of Oxidation And Partitioning Processes On Indoor Surfaces, April Hurlock
Deposited Cigarette Smoke As A Driver Of Oxidation And Partitioning Processes On Indoor Surfaces, April Hurlock
Honors Theses
Despite the large amount of time that individuals spend indoors during their lives, very little attention was paid to the chemistry that occurs on indoor surfaces until recently. Although not visible to the naked eye, physical and chemical processes, such as partitioning and oxidation, are occurring on virtually every indoor surface in a typical household. Indoor pollutants, ranging from skin oils to environmental cigarette smoke, drive a lot of these processes. The transformation of indoor surfaces by indoor pollutants can increase chemical exposure risks as new irritants or carcinogens can be introduced to the surfaces. In this thesis, I describe …
A Study Of Cannabigerolic Acid And Its Derivatives Via Raman Spectroscopy And Density Functional Theory, Trevor Wolfe
A Study Of Cannabigerolic Acid And Its Derivatives Via Raman Spectroscopy And Density Functional Theory, Trevor Wolfe
Honors Theses
The cannabinoids are a class of molecules endogenous to the cannabis plant. Their scientific relevance has increased in recent years due to the mercurial legal status of marijuana across the United States. Some of the most known are cannabidiol (CBD), δ9-tetrahydrocannabinol (δ9-THC), and δ8-THC due in large part to their widespread use, especially in states where marijuana and related products are legal. However, cannabigerolic acid (CBGA) is arguably the most important cannabinoid; it is enzymatically converted into other acidic cannabinoids, which subsequently undergo non-enzymatic processes (isomerization, thermal decarboxylation, oxidation, etc.) to synthesize further cannabinoids. Although there is a wealth of …
Lc-Ms Identification Of Serum Proteins Adsorbed Onto Ionic Liquid-Coated Nanoparticles, Anh M. Hoang
Lc-Ms Identification Of Serum Proteins Adsorbed Onto Ionic Liquid-Coated Nanoparticles, Anh M. Hoang
Honors Theses
Nanocarriers are promising candidates for drug delivery due to their size and tunable surface characteristics. However, when they are intravenously injected, few particles make it to their designated location. This is because upon entering the bloodstream, the serum in the blood, which is rich with a diversity of proteins, adsorbs onto the particles’ surfaces forming a protein corona. Many of the attached proteins trigger the mobile immune system and are removed by macrophages, and many particles are then filtered out by the liver and kidneys. Ionic Liquids (ILs), which consist of asymmetric, bulky components that are liquid
Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen
Ab Initio Study Of The Rotation Of The C≡C Group In Benzvalyne, Advait Praveen
Honors Theses
For benzvalyne, we have characterized the minima and transition states of the molecule using the B3LYP, MP2, and M06-2X methods and aug-cc-pVTZ basis set. This was done by calculating the energy of the molecule while rotating the alkyne bond contained within it. After the initial rotation, optimized parameters for the molecule are found. Following this, imaginary frequencies were attempted to be found at the local maximum produced by the graph of the Energy v. rotation angle. Should the negative frequencies be found, the energy of the molecule will be characterized by the CCSD (T) method and aug-cc-pVQZ basis sets. This …
Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia
Computational Investigations Into Astrochemical Inorganic Oxides, Ammonia Borane, And Genetic Algorithms, E. Michael Valencia
Honors Theses
The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in …
Synthetic Investigations In Chemical Probe Development Part 1: Design And Synthesis Of Novel Triton X-405 Adenosine Conjugates; Part 2: Synthesis Of 2,8-Dihydroxychrysene, Rachel Irene Hammond
Synthetic Investigations In Chemical Probe Development Part 1: Design And Synthesis Of Novel Triton X-405 Adenosine Conjugates; Part 2: Synthesis Of 2,8-Dihydroxychrysene, Rachel Irene Hammond
Honors Theses
Although not drugs themselves, chemical probes are a necessary tool in biomedical research for the interrogation of biological systems. In the present synthetic investigation, two chemical probes were developed – a Triton X-405 adenosine conjugate (TX-405A) and 2,8-dihydroxychrysene. The designed TX-405A conjugate was generated in four steps through tosylation and amination of TX-405 such that EDC-coupling of TX-amine with 2’,3’-Isopropylidene adenosine-5’-carboxylic acid afforded TX-405A following acetonide deprotection. The development of TX-405A represents the first report of the synthesis and utilization of a detergent-linked dosimeter. The synthesis of 2,8-dihydroxychrysene provided an in-depth exploration on the unique reactivity of chrysene. The desired …
Dicyanobenzothiadiazole-Based Organic Dye As A Visible Light Absorbing Strong Photoinduced Oxidant With A 16 Microsecond Long-Lived Excited State, Ivy Li
Honors Theses
Strong photoinduced oxidants are important to organic synthesis and solar energy conversion to chemical fuels or electric. For these applications, visible light absorption is important to solar energy conversion and long-lived excited states are needed to drive catalysis. With respect to these desirable qualities, a series of five 5,6-dicyano[2,1,3]benzothiadiazole ((CN)2BTD) dyes are examined as organic chromophores that can serve as strong photooxidants in catalytic systems. The series utilizes a ((CN)2BTD) core with aryl groups on the periphery varying electron donation strengths relative to the core. The dyes are studied via both steady-state and transient absorption and …
Computational And Spectroscopic Studies Of New Sulfur-Containing Dipole-Bound Anions, Nicholas Allen Kruse
Computational And Spectroscopic Studies Of New Sulfur-Containing Dipole-Bound Anions, Nicholas Allen Kruse
Honors Theses
Sulfur and Nitrogen are essential ingredients in both life-supporting and light-harvesting molecules. Their presence also usually leads to the delocalization of electrons and large dipole and quadrupole moments. Such molecules are sometimes able to form negative ions through the electrostatic binding of an excess electron. These so-called multipole-bound (dipole-bound, quadrupole-bound, etc.) anions have been shown to be important in radiation damage in biology and electron transport processes. Here, we present our recent computational and experimental results studying the creation of new multipole-bound anions.
The Design Of A Pcr-Based Assay To Detect And Isolate The Serine Palmitolytransferase Gene From Environmental Bacteria, Lana Taylor
Honors Theses
Sphingolipids are a natural class of lipids that function as structural elements of cell membranes and signaling molecules for important cellular activities such as cell growth, differentiation, apoptosis, recognition, and adhesion. These lipids can be found universally in eukaryotic cells as well as some species of bacteria, such as those found in the human gut microbiome and in the environment in soils. Though sphingolipid production is rare in bacteria, both eukaryotic and prokaryotic sphingolipid biosynthesis begin with the condensation of serine and palmitoyl CoA into 3-ketodihydrosphingosine catalyzed by the enzyme serine palmitoyltransferase (SPT). In recent years, several studies have shown …
Covalent Modification Of Recombinant Protein With Reactive Thiols, Sawyer Dulaney, Bailey Taylor
Covalent Modification Of Recombinant Protein With Reactive Thiols, Sawyer Dulaney, Bailey Taylor
Honors Theses
Many diseases cause chronic and painful inflammation in different body systems. One of the front-line drug classes to treat such inflammation is Nonsteroidal Anti-Inflammatory Drugs (NSAIDs). Despite the benefits of oral administration of NSAIDs, there are drawbacks to their long-term usage because they can cause detrimental effects on off-target systems in the body such as the liver, kidney, or the lining of the intestinal tract. An alternative to NSAIDs is the usage of hydrogels for targeted drug delivery. Hydrogels can provide drug delivery in a specific portion of the site of inflammation, thus allowing higher doses of medication to be …
Theoretical Studies Of Benzoquinone Reactivity In Acidic And Basic Environments, Natali Majoras
Theoretical Studies Of Benzoquinone Reactivity In Acidic And Basic Environments, Natali Majoras
Honors Theses
Quinones are a class of organic compounds containing a six-membered unsaturated ring with two carbonyl groups. They are biologically relevant mostly due to their ability to participate in redox reactions. Prior experiments in our lab showed that quinones can induce protein modifications that are pH dependent. In an acidic environment the modifications were less significant than in a basic environment. Previous computational studies have also been carried out to model, in neutral solutions, the reaction between various quinones and various amines. Various amine groups are used as a model for the amino group of lysine to represent protein modification. The …
Compatible Blends Of N-Type Polymer Semiconductors: Impact On The Morphology And Mechanics Of Flexible Optoelectronics, Zachary C. Ahmad
Compatible Blends Of N-Type Polymer Semiconductors: Impact On The Morphology And Mechanics Of Flexible Optoelectronics, Zachary C. Ahmad
Honors Theses
Conjugated polymers offer the potential for the development of robust, low-cost electronics, but achieving high mechanical deformability and high charge transport simultaneously in polymer semiconductors remains a significant challenge. In this work, blends of conjugated polymers were investigated to elucidate the influence of compatible conjugated blends on polymer morphology, mechanics, and electrical properties (using a partially conjugated polymer as the soft matrix and a fully conjugated polymer as the electrically active component). This work achieves a fundamental understanding of blend morphology for these similar components by establishing the framework for how they deform with strain. Grazing-incidence wide-angle X-ray scattering (GIWAXS) …
Synthesis And Characterization Of Organometallic Complexes For Biological Imaging, Emily Stumbo
Synthesis And Characterization Of Organometallic Complexes For Biological Imaging, Emily Stumbo
Honors Theses
Luminescent transition metal complexes are of interest for biological imaging applications due to their unique photophysical properties including large Stokes shift, long fluorescence lifetimes, and tunable emission. Altering ligand structure is a useful way to manipulate the charge transfer (CT) and mixed character states that give these complexes their photophysical properties. A series of organometallic complexes containing ligands with externally facing nitrogens has been prepared and synthesized. Complexes of the form Pt (II)(tbbpy)(C2-py), Re(CO)3(N^N), Ir(C^N)2(N^N), and Ir(C^N)2(N^O) have been studied for their potential application as biological imaging agents. The goal of this project is to compare the properties of these …
Synthesis And Characterization Of Silver Thione Complexes, Audrey V. Lawrence
Synthesis And Characterization Of Silver Thione Complexes, Audrey V. Lawrence
Honors Theses
Coordination polymers are repeating units of a coordination complex that have applications as catalysts, conductors, and magnets. In this work, silver (I) was the metal of choice because it behaves similarly to copper (I), which has been studied much more extensively and thione ligands were chosen due to their potential for forming coordination polymers. These coordination complexes with silver were synthesized by combining silver nitrate with thioacetamide, N,N'-diphenylthiourea, and 2-mercapto-1-methylimidazole. These complexes were characterized via IR spectroscopy, elemental analysis, and X-ray crystallography. Silver thioacetamide was determined to form a coordination complex through the sulfur to form a trigonal crystal lattice …
Synthesis And Study Of Unsymmetrical Bidentate Bis(Phosphino)Pyrrole Ligands And Their Transition Metal Complexes, Julia F. Vidlak
Synthesis And Study Of Unsymmetrical Bidentate Bis(Phosphino)Pyrrole Ligands And Their Transition Metal Complexes, Julia F. Vidlak
Honors Theses
Our laboratory has reported the synthesis and characterization of a broad library of unsymmetrical bidentate bis(phosphino)pyrrole (BPP) ancillary ligands for use in nickel-catalyzed cross-coupling reactions. The electronic and steric properties of nickel complexes bearing these ligands are examined, and our data support the hypothesis that these ligands produce nickel complexes with electron-deficient metal centers. The syntheses of (BPP)Ni(o-tolyl)Cl precatalysts for utilization in nickel-catalyzed Buchwald-Hartwig Amination are described, and preliminary reactivity studies reveal that (BPP)Ni(o-tolyl)Cl precatalysts are effective in promoting C–N cross-coupling reactions. Finally, we report steric measurements and electronic properties obtained from computed (BPP)NiCl2 and (BPP)Ni(CO)2 complexes, respectively. Additional reactivity …
Collision-Induced Dissociation And Ion Mobility Mass Spectrometry Of Au30(S-Tbu)18 Nanoclusters, Christopher Hood
Collision-Induced Dissociation And Ion Mobility Mass Spectrometry Of Au30(S-Tbu)18 Nanoclusters, Christopher Hood
Honors Theses
Collision Induced Dissociation (CID) and Ion Mobility Mass Spectrometry (IM-MS) are methods used to understand the structural arrangement and stability of large molecules. In this study, the gold nanocluster Au30(S-tBu)18 was dissociated at varying Trap collision energies, and drift time vs mass spectrometry data was plotted to determine the order of cluster fragmentation. Comparing Au30(S-tBu)18 data to that of Au25(SCH2CH2Ph)18, the only current nanocluster published with IM-MS data, two distinctly different dissociation patterns were seen. Unlike the linear CID fragmentation of Au …
Targeting Platelets Using Ionic Liquid Coated Nanoparticles, Karen Mun Wong
Targeting Platelets Using Ionic Liquid Coated Nanoparticles, Karen Mun Wong
Honors Theses
Platelets are key players in our body’s inflammatory processes upon activation, which can create physiological problems. Researchers are actively seeking solutions by targeting platelets with therapeutics. The objective of the research in this thesis was to investigate a new and potentially less invasive drug delivery platform using nanoparticles. The topic of the project was to explore the world of ionic liquids and their abilities, when coated on nanoparticles, to bind to platelets. A library of choline carboxylic acid-based ionic liquids (ILs) was first synthesized via salt metathesis while PLGA-based nanoparticles were simultaneously being synthesized via the nanoprecipitation method. The ionic …
Synthesis And Characterization Of Redox-Active Multidentate Ligands For Catalytic C-H Bond Oxidation And Carbon Dioxide Reduction, Caroline Hodge
Synthesis And Characterization Of Redox-Active Multidentate Ligands For Catalytic C-H Bond Oxidation And Carbon Dioxide Reduction, Caroline Hodge
Honors Theses
This thesis focuses on two research projects. The first project reported in Chapter 1 involves the synthesis and application of a tetradentate ligand (2-(1,1-di(pyridin-2-yl)ethyl)-1,10-phenanthroline, PhenPY2Me) that is metalated with iron to give a catalyst capable of carbon-hydrogen (C-H) bond oxidation. C-H bond oxidation provides a method that may allow some transformations in organic syntheses to be streamlined. The mononuclear iron complex supported by PhenPY2Me was found to dimerize in the presence of O2 in a non-coordinating solvent. These iron complexes and a previously reported system were assessed and compared in C-H bond oxidation with model substrates using the sacrificial …
Towards Asymmetric Mannich Reactions And Alkylation Of Indoles, Bianco Bicalho
Towards Asymmetric Mannich Reactions And Alkylation Of Indoles, Bianco Bicalho
Honors Theses
In the presence of trimethylsilyl trifluoromethanesulfonate (TMSOTf) and 2,6-lutidine, acylated thiones undergo Aldol and Mannich reactions with aldehydes and nitrones to yield complex nitrogen-containing compounds. The use of a chiral metal-ligand complex is hypothesized to accelerate the reaction and increase stereochemical control during product formation. N-Alkylindoles undergo Friedel-Crafts alkylation with acetates in the presence of TMSOTf and 2,6-lutidine to produce 3-alkyl indoles. Varying Substitution on the indole at the 5 position and removal of the alkyl group from the 1 position both show continued reactivity at the 3 position even in the presence of TMSOTf.
Fast Photochemical Oxidation And Footprinting Of Proteins Via Trifluoromethyl Radical Chemistry, Elaine Morrow
Fast Photochemical Oxidation And Footprinting Of Proteins Via Trifluoromethyl Radical Chemistry, Elaine Morrow
Honors Theses
Fast photochemical oxidation of proteins (FPOP) is a useful tool in proteomics because of the ability for modifications to occur on the scale of microseconds which reduces the modifications to tertiary and quaternary structure allowing for more accurate labeling of the protein. Labels for FPOP are generated from various radicals in our experiments which include hydroxyl radicals and trifluoromethyl radicals. Hydroxyl radicals are easily generated by using an excimer laser (KrF laser, 248 nm) or a UV flash lamp (as a part of the Fox™ System) by the photolysis of hydrogen peroxide. Trifluoromethyl radicals, however, need hydroxyl radicals to be …
Relative Energy Comparison For Various Water Clusters Using Mp2, Df-Mp2, And Ccsd(T):Mp2 Methods, Qihang Wang
Relative Energy Comparison For Various Water Clusters Using Mp2, Df-Mp2, And Ccsd(T):Mp2 Methods, Qihang Wang
Honors Theses
The study of water clusters is an important area of research in many disciplines, such as biology, physical chemistry, and environmental studies. However, due to the difficulty in studying larger water clusters, such as clathrate hydrates, it is beneficial to obtain accurate descriptions of smaller water clusters to use as models for larger systems via computational methods. By starting with small water clusters, such as (H2O)6, and moving into larger systems it is possible to build up data on various water structures that can determine the energetics of the various geometries within a certain number of water molecules. …