Chemistry Commons^™

A Theoretical Study Of Synchronous Proton Transfer In (Hf)N, (H2O) N, And (Hcl) N Where N = 3, 4, 5, Johnny Yang

Honors Theses

For (HF)_n, (H₂O)_n, and (HCl)_n (n = 3 − 5), we have rigorously characterized the structures for the minima and transition states for synchronous proton transfer (SPT) with the CCSD(T) method and aug-cc-pVTZ basis set. The electronic barrier heights (∆E^†) associated with these transition states have also been computed with the explicitly correlated CCSD(T)-F12 method and the aug-cc-pVQZ-F12 basis set (abbreviated aQZ-F12). (HCl)_n (n = 3 − 5) SPT transition states have not been previously identified to the best of our knowledge, and they have been found …

One-Pot Synthesis Of Disubstituted Primary Amines From Nitriles Via Grignard Addition And Metal-Alcohol Reduction, Joshua Peltan

Honors Theses

The process of developing a working base case procedure for a novel one-pot-two-step synthesis of primary amines from Grignard reagents, nitriles, sodium metal or alkali metal loaded silica gel, and alcohol is described. Initial steps towards applying the process broadly are detailed. The process has the potential to be an affordable, convenient, safer, greener, and more accessible alternative to exiting methods of accomplishing the same transformation. The reaction scheme has been proven to provide yields and purity comparable to existing methods for certain pairs of substrates; however, its utility as a general-purpose method for transforming arbitrary pairs of Grignard reagent …

End Group Modification Of Linear Dendritic Block Copolymers (Ldbcs), Chinwe Udemgba

Honors Theses

Linear dendritic block copolymers are amphiphilic molecules that consist of a dendritic hydrophilic portion and a linear hydrophobic portion. Its unique ability to self-assemble into spherical nanoaggregates while having the potential to uptake and transport both hydrophilic and hydrophobic drugs makes these polymers an item of interest in regard to the drug delivery field. The synthesis of polyamidoamine-polylactide linear dendritic block copolymers was designed to address the common issues in drug delivery systems, including problems in permeability, solubility, stability, specificity, and retention. Though this linear dendritic block copolymer has previously been synthesized in our lab with cationic amine surface functionalities, …

Computational Investigation Of Stellar Cooling, Noble Gas Nucleation, And Organic Molecular Spectra, Jax Dallas

Honors Theses

Since the advent and optimization of the Hartree-Fock method, quantum chemistry has been utilized to investigate systems operating on timeframes and environments traditionally unavailable to bench-top chemistry. As computational methods have grown more robust and less time consuming, quantum chemistry has been utilized to investigate a range of fields, including the steadily growing discipline of computational astrochemistry. Through the lens of computational astrochemistry, chemistry that occurred billions of years ago can be explored with equal clarity to that which is currently happening in the cosmos. The work presented throughout this thesis is a series of investigations into different timeframes of …

Determination Of Metals And Microplastics In Sediment From Oyster Reefs In The Mississippi Sound, Shelby Goza

Honors Theses

This research centers on the determination of metals (Cd, Pb, V, Cr, Mn, Fe, Co, Ni, Cu) and microplastics (MPs) in marine sediment from oyster reefs in the Mississippi Sound Estuary. Oysters (Crassostrea virginica) are a vital part of the Gulf Coast economy, but their population has dramatically declined in recent years due to multiple stressors, including oil spills and fluctuations in salinity from flooding. Increasingly frequent flooding events also introduce high loads of MPs and sediments containing heavy metals from the Mississippi River. These pollutants can have deleterious effects on oyster biology; however, they have not been adequately …

Effects Of Crowding Agents On I-Motif Dna, Hayden Brines

Honors Theses

Deoxyribonucleic acid (DNA) is a well-known double stranded, helical, biological molecule. In addition to its more commonly known structure, DNA can also form more complicated structures like G-quadruplexes and i-motifs (iM). The iMs are formed by cytosine rich DNA and are a four stranded structure that is typically looped around itself. The iM formation is typically pH-dependent and is favored in more acidic conditions; the pKa value is approximately 6.5. This pKa value allows for potential in vivo formation, since the cells have a pH of approximately 7.3. Due to this, iMs are thought to be powerful, innovative molecules for …

Effects Of Halogen Bonding On 13c Nmr Shifts Of Various Tolan Species, Anthony Lybrand

Honors Theses

Halogen bonding is slowly becoming a more and more useful part of the world of chemistry and is beginning to be incorporated into various aspects of the chemical industry. This study’s purpose is to determine whether or not halogen bonding can cause any effect in the 13C NMR shifts. The specific purpose of this study is to determine whether these chemical shifts change when a Lewis Base is added to the dissolved sample. In order to do this, the tolan species (4-iodotolan and 4-chlorotolan) had to be synthesized. Once synthesized, the tolan species were analyzed via NMR. NMR data indicated …

Applications Of Sodium Azide In The Synthesis Of Tetrazines And Hydrolysis Reactions, My Le

Honors Theses

The inverse electron demand Diels−Alder cycloadditions of heterocyclic azadienes have provided a robust methodology for synthesizing highly substituted and functionalized heterocycles. It is widely used in organic synthesis and the pharmaceutical industry in the divergent construction of screening libraries and bioorthogonal conjugation. Each heterocyclic azadiene was found to possess a unique reactivity toward different classes of dienophiles, display predictable modes of cycloaddition, and exhibit substantial substituent electronic effects impacting their intrinsic reactivity and cycloaddition regioselectivity. Synthesis of 1,2,4,5-tetrazine has been reported in the literature since the late 19th century, showing scientists' tremendous interest in its application.

Herein we attempt to …

Synthesis Of A Dd-Π-Aa Organic Dye For Dye-Sensitized Solar Cells, Hope Lovell

Honors Theses

This project investigates the synthesis of a DD-π-AA (dual donor/dual acceptor) organic dye as a potential sensitizer for dye-sensitized solar cells (DSCs). The design of this dye was based off previous research that found dual donor/dual acceptor dyes exhibited promising results when used in a DSC. The donor groups, acceptor groups, and π-bridge were chosen for their stability, ability to absorb in the near-infrared (NIR) region, and intramolecular charge transfer (ICT) abilities.

While many components of the dye were synthesized, the final stages of the synthetic scheme were not completed due to the loss of time from COVID-19. Had the …

A Conductivity Analysis Of A Newly Synthesized Poly(Ethylene Glycol) Methyl Ether Hydroxide Electrolyte, Sarah Marie Peterson

Honors Theses

This thesis investigates the synthesis and conductive properties of a Poly (ethylene glycol) methyl ether-based polymer electrolyte. The goal of the synthesis is to enhance the hydroxide ion conduction properties of the polymer with its cationic groups attached. The MePEG backbone contained seven ethylene glycol groups and was modified to substitute the hydroxide group in the MePEG with trimethylamine. In addition, the bromide added in the synthesis was exchanged for hydroxide ions to allow for the transportation of hydroxide ions in polymeric electrolytes that can be used in Anion Exchange Membrane Fuel Cells. The newly synthesized polymer was compared to …

Determination Of Metals In Whey And Vegan Protein Supplements Using Inductively Coupled Plasma Mass Spectrometry, Megan Lofaso

Honors Theses

Driven by a demand for health and wellness products worldwide, the dietary supplement industry continues to expand with an economic impact >$100 billion in the USA alone. However, the industry is plagued by a lack of regulation and incidents of contamination, including with toxic heavy metals that can put consumers at potential risk. In this study, eight trace elements (Cd, Pb, Fe, Co, Mn, V, Cu, and Cr), including heavy metals (Cd and Pb), were determined in whey and vegan protein powder by inductively coupled plasma mass spectrometry (ICP-MS) after microwave-assisted digestion using nitric acid and hydrogen peroxide. Samples were …

Lc-Ms/Ms Method Development And Analysis Of Tricyclic Antidepressants In Human Plasma, Shahbaz Gul

Honors Theses

Depression has become one of the most prominent problems in society, disrupting both personal and social lives. Tricyclic antidepressants (TCAs) were first developed in the 1950’s and became some of the leading anti-depressant medications on the market later that decade. Today, newer anti-depressants have risen to the forefront, being safer and having a lower side-effect probability. Nonetheless, TCAs continue to be prescribed for severe depression, especially in cases where the newer anti-depressants have failed. However, TCAs are still highly potent, the toxicity associated with these compounds cannot be ignored. They have considerable cardiovascular and neurological toxicity, and in the event …

Spectroscopic Analysis Of Potential Astromolecules Via Quantum Chemical Quartic Force Fields, Mason Gardner

Honors Theses

Astrochemistry has been substantially aided by computational techniques, particularly through the use of Quartic Force Field (QFF) analysis. Several methods have proven useful at correlating computed spectroscopic data with experimental observations. The F12-TZ QFF correlated well with experimental data for silicon oxide compounds, particularly those potentially involved in development from rocky bodies to planetary masses [27]. Compared to argon matrix experimental data, the vibrational frequencies for the molecules SiO2, SiO3, Si2O3, and Si2O4 become less accurate as the complexity of the molecules increases but should still be predictive of infrared characteristics of silicon oxides as they form clusters in space …

Synthesis And Conductivity Analysis Of A Methyl (Polyethylene Glycol) Comb Polymer, Olivia Fox

Honors Theses

The overall goal of work in this field is to improve materials for use in a variety of applications in fuel cell and battery production. This thesis specifically investigates the synthesis of two variations of a methyl (polyethylene glycol) comb polymer electrolyte (MePEG_nwhere n=7) to understand how the molecular structure of an ion-conducting polymer affects its electrochemical properties. The MePEG used in this synthesis contains seven ethylene glycol groups and was added to a poly (methylhydrosiloxane) comb polymer backbone. In the first sample, the polymer contained only the MePEG sidechain, and in the second sample, the polymer contained …

Synthesis Of Halogenated Glyoximes, Nickie Tiwari

Honors Theses

Dr. Huang is a chemical engineering professor at the University of Alabama. He is interested in using alpha-Halogenated glyoximes to better understand impurity incorporation of organic additives. Various alpha-Halogenated glyoximes are being synthesized for his study. In this project, bromodimethylglyoxime is being synthesized. This is a two-step reaction. The first reaction converts diacetlymonoxime to bromodimethylglyoxalmonoxime through bromination. The product is then reacted with hydroxylammonium chloride to form bromodimethylglyoxime. Ultimately, there has been success in forming bromodimethylglyoxalmonoxime. For this reaction, solvent ratios of methanol must be proportional to literature values. However, there have been difficulties in converting bromomonoxime to bromodimethylglyoxime. There …

Preparation Of Perylene Bisimide Acceptors With Ethylcarboxyl And Pyrenylcyclohexyl Imide Groups, Michael Cashen Stark

Honors Theses

Multiple attempts were made to deprotect TBDMS-protected (tert-butyldimethylsilyl protected) serinol and swallowtailed PBI (Compound 2), synthesized by past researcher Tarrah Frederick, to generate Compound 1. The theoretical Compound 1 product is intended for use in molecular rectification of electricity because the perylene core acts as a good acceptor with high electron affinity, and it does not require an electron donor group. Many rectification molecules are amphiphilic Donor-σ-Acceptor compounds, which allow for electron transfer through localized molecular orbitals when placed between electrodes (Langmuir-Blodgett Method). However, PBIs can transfer electrons from one electrode, through the LUMO of perylene, and to the other …

A Spectroscopic And Computational Study Of Diacetyl And Water Clusters, Margaret Baldwin

Honors Theses

Diacetyl, otherwise known as 1,2-butadione or biacetyl, is a flavor additive used in microwave popcorn, and more importantly as of late, e-cigarettes. The compound is known to cause lung disease for those who have been exposed to a large quantity of the buttery smelling molecule. As such, the characterization of diacetyl’s vibrational modes when it interacts with water are pivotal to understanding the effects it has on human lung tissue. In this research, the intermolecular interactions between water and diacetyl and the effects they have on one another’s vibrational modes are explored. While some experimental data is presented, the spectra …

Indolizine Donor-Based Dyes For Applications In Fluorescence Biological Imaging, William Meador

Honors Theses

NIR emissive fluorophores are intensely researched due to their potential to replace modern imaging procedures. Many molecular strategies have been employed in the literature to optimize fluorophores for deeper NIR absorption and emission, biocompatibility, and higher fluorescence quantum yields. Amongst the fluorophores studied to date, proaromatic indolizine donors are attractive alternatives to traditional alkyl amine and indoline based donors due to their 1) lower energy absorption and emission facilitated by proaromaticity, 2) large Stokes shifts due to increased dihedral angles about the π-system, 3) ease of functionalization and capacity for bioconjugation at the phenyl ring, and 4) potential for further …