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Articles 1 - 22 of 22
Full-Text Articles in Chemistry
An Investigation Into Polyiodination Of Activated Benzene Derivatives With Electrophilic Aromatic Substitution Reactions, Dakota Gilbert
An Investigation Into Polyiodination Of Activated Benzene Derivatives With Electrophilic Aromatic Substitution Reactions, Dakota Gilbert
Honors Theses
The aim of this research is to investigate the periodination of benzene derivatives that are activated towards electrophilic aromatic substitution. In this research, a successful electrophilic aromatic substitution reaction was completed with procedures that used iodine with silver sulfate as an activating agent in the reaction mixture. The ball-milling technique with N-iodosuccinnimide as the iodinating reagent was also explored. Only one iodine was added onto 4-iodoanisole as the activated benzene derivative. When 2,4-dichloroanisole was the substrate, a small amount of diiodo product accompanied the monoiodo product, but no triiodo (periodinated) product was observed. Nonetheless, the trials of this research give …
Noncovalent Interactions Involving Microsolvated Networks Of Trimethylamine N-Oxide, Kristina Andrea Cuellar
Noncovalent Interactions Involving Microsolvated Networks Of Trimethylamine N-Oxide, Kristina Andrea Cuellar
Electronic Theses and Dissertations
This thesis research focuses on the effects of the formation of hydrogen-bonded networks with the important osmolyte trimethylamine N-oxide (TMAO). Vibrational spectroscopy, in this case Raman spectroscopy, is used to interpret the effects of noncovalent interactions by solvation with select hydrogen bond donors such as water, methanol, ethanol and ethylene glycol in the form of slight changes in vibrational frequencies. Spectral shifts in the experimental Raman spectra of interacting molecules are compared to the results of electronic structure calculations on explicit hydrogen bonded molecular clusters. The similarities in the Raman spectra of microsolvated TMAO using a variety of hydrogen bond …
Structural Analysis Of Bulky Thiolate-Protected Gold Nanomolecules, David Walton Crasto
Structural Analysis Of Bulky Thiolate-Protected Gold Nanomolecules, David Walton Crasto
Electronic Theses and Dissertations
Routine preparation of thiolate-protected gold nanomolecules involves, most commonly, straight-chain organic thiolate ligands for which the sulfhydryl `head' group is bound to a primary carbon atom. The primary connectivity of these sulfur atoms, such as for the case of n-hexanethiol and phenylethanethiol, allows for even packing, and the relative ease of formation of gold-thiolate oligomers about the surface monolayer in the formation of Au-SR bonds. Moreover, these straight-chain ligands routinely support the formation of an icosahedron-based series of core-size gold nanomolecules. Within this series of nanoparticles, Au25(SR)18 and Au38(SR)24 are among the most commonly studied core-sizes; Au25(SR)18 is situated upon …
Characterizing Non-Covalent Interactions And Peptide Bond Formation With Electronic Structure Theory, Eric Van Dornshuld
Characterizing Non-Covalent Interactions And Peptide Bond Formation With Electronic Structure Theory, Eric Van Dornshuld
Electronic Theses and Dissertations
The development and application of quantum mechanics has exploded in the past century. The rules of classical mechanics were found to be completely insufficient when applied to a universe that operates on the scale of atomic and subatomic particles. The advancement of quantum theory and computer technology has driven quantum mechanical analyses toward routine in the chemist's laboratory. Chapter 1 briefly outlines some comfailures of classical mechanics from a historical standpoint. Chapter 2 provides a mathematical overview to quantum chemistry including a brief presentation of the analytic solutions to the schrã¶dinger equation for some model systems. Chapter 3 and chapter …
The Impact Of Ph On The Structure And Function Of Neural Cadherin, Jared Michael Jungles
The Impact Of Ph On The Structure And Function Of Neural Cadherin, Jared Michael Jungles
Electronic Theses and Dissertations
Neural (N-) cadherin is a transmembrane protein within adherens junctions that mediates cell-cell adhesion. It has 5 modular extracellular domains (EC1-EC5) that bind 3 calcium ions between each of the modules. Calcium binding is required for dimerization. N-cadherin is involved in diverse processes including tissue morphogenesis, excitatory synapse formation and dynamics, and metastasis of cancer. During neurotransmission and tumorigenesis, fluctuations in extracellular pH occur, causing tissue acidosis with associated physiological consequences. Studies reported here aim to determine the effect of pH on the dimerization properties of EC1-EC2 N-cadherin in vitro. Since N-cadherin is an anionic protein, we hypothesized that acidification …
On Harmonic Vibrational Frequency Convergence To The Complete Basis Set Limit In Water Dimers And Hydrogen Fluoride Dimers, Amanda Hardwick
On Harmonic Vibrational Frequency Convergence To The Complete Basis Set Limit In Water Dimers And Hydrogen Fluoride Dimers, Amanda Hardwick
Honors Theses
This work focuses on the convergence of harmonic vibrational frequencies in the water dimer (H2O)2 and the hydrogen fluoride dimer (HF)2 to the complete basis set (CBS) limit. It also evaluates the effect of counterpoise (CP) correction procedures and the effect of sequentially removing diffuse functions from specific basis sets on the harmonic vibrational frequencies of these dimers. Computations were run using second-order Møller-Plesset perturbation theory (MP2) with large, flexible correlation consistent basis sets. This research aims to determine if removing diffuse functions can increase the speed of harmonic vibrational frequency computations without sacrificing accuracy. Results indicate that CP-correction procedures …
Mercury In Fish In North Mississippi Reservoirs: Statistical Analysis And Risk Assessment, Stacy Wolff
Mercury In Fish In North Mississippi Reservoirs: Statistical Analysis And Risk Assessment, Stacy Wolff
Honors Theses
Mercury (Hg) is a pollutant of particular concern because it is wide-spread, persistent, and poses a serious risk to human health. Once released into the atmosphere, it cycles through the environment by a series of complex biogeochemical processes. Upon deposition to aquatic ecosystems, inorganic mercury can be transformed to methylmercury by microorganisms. Methylmercury is a known human neurotoxin that can bioacculmulate in fish tissue and biomagnify up aquatic food chains. Consumption of contaminated fish is the primary route of human exposure to methylmercury. The Mississippi Department of Health has issued fish consumption advisories for Grenada and Enid Lakes in the …
Non-Covalent Interactions, Dative Bonding, And Electron Affinities: A Multi-Method Computational Study Of Boron Tetrahalides, Lance R. Ezell
Non-Covalent Interactions, Dative Bonding, And Electron Affinities: A Multi-Method Computational Study Of Boron Tetrahalides, Lance R. Ezell
Honors Theses
This study focuses on boron tetrahalides of the form BFXClY, where X + Y = 4, using the B3LYP, M06-2X, and MP2 methods with the aug-cc-pVTZ basis set. The various neutral and anionic species were constructed and optimized using the Gaussian 09 software package, and the equilibrium geometries, harmonic vibrational frequencies, and energetics (specifically the electron affinity, vertical attachment and detachment energies, and stability with respect to dissociation) of each system are presented. The anionic species, due to their closed-shell electron configurations, have relatively high symmetry: Td for BF4- and BCl4-, C3v for BF3Cl- and BFCl3-, and C2v for BF2Cl2-. …
Synthesis And Characterization Of A New Bimetallic Catalyst, Gjl-46, And Its Use In The Catalytic Hydrosilylation Of Phenylacetylene, Gabriel J. Labonia
Synthesis And Characterization Of A New Bimetallic Catalyst, Gjl-46, And Its Use In The Catalytic Hydrosilylation Of Phenylacetylene, Gabriel J. Labonia
Honors Theses
A new bimetallic catalyst was synthesized from the metalation of 1,1'-(1,3-phenylene) bis(4-butyl-1 H-1,2,4-triazol-4-ium) iodide with silver oxide and the transmetalation of that complex with Rh(COD)2OTf. The structure of the compound, GJL-46, with molecular formula C34H46I2N6Rh2, was confirmed with mass spectra analysis, 1H NMR and 13C NMR. The catalytic activity of the produced molecule, GJL-46, with molecular formula C34H46I2N6Rh2, in the hydrosilylation of phenylacetylene is reported.
Investigation Into The Synthesis Of Dodecahydro-3a,9a-Diazaperylene, Andrew Palmer
Investigation Into The Synthesis Of Dodecahydro-3a,9a-Diazaperylene, Andrew Palmer
Honors Theses
Dodecahydro-3a,9a-diazaperylene (DHDAP) may serve as a potential donor for use in a donor-sigma-acceptor complex for unimolecular rectification. In order to use DHDAP as a donor, its synthesis must first be studied and altered in such manners as to add a synthetic handle. Other things of important include increasing the yield and better understanding the mechanism by which DHDAP forms. Numerous experiments were conducted in various manners such as testing various solvents among various temperatures to even adding in extra reagents to push the reaction one way or another. In the end the yield of the synthesis was found to improve …
Evaluating The Efficacy Of Small Basis Sets And The Counterpoise Procedure To Reproduce Complete Basis Set Limit Higher-Order Correlation Corrections For Weakly Bound Molecular Clusters, Cara M. Thorne
Honors Theses
The efficacy of small basis sets and the counterpoise procedure to accurately reproduce higher-order correlation corrections, which are routinely employed to estimate CCSD(T) interaction energies at the complete basis set (CBS) limit using an additive scheme, was examined through the study of four dispersion-dominated dimer systems. The dimers of acetylene (HCCH), cyanogen (NCCN), diphosphorous (P2) and 1,4-diphosphabutadiyne (PCCP) were studied in three different configurations: cross, parallel-displaced and t-shaped at the intermolecular distance corresponding to the minimum point on the CCSD(T) potential energy curve (PEC) for each system using MP2, CCSD and CCSD(T) methods in conjunction with eight basis sets from …
Anchoring The Potential Energy Surfaces Of Homogenous And Heterogenous Dimers Of Formaldehyde And Thiofomaldehyde, Christina M. Holy
Anchoring The Potential Energy Surfaces Of Homogenous And Heterogenous Dimers Of Formaldehyde And Thiofomaldehyde, Christina M. Holy
Honors Theses
This work characterizes five stationary points of the formaldehyde dimer, (CH2O)2, two of which are minima, seven newly-identified stationary points of the formaldehyde/thioformaldehyde (mixed) dimer, CH2O/CH2S, four of which are minima, and five newly-identified stationary points of the thioformaldehyde dimer, (CH2S)2 , three of which are minima. Full geometry optimizations and corresponding harmonic vibrational frequencies were performed on CH2O and CH2S as well as each of the dimer configurations (Figures 3-5). The computations were carried out with second order Møller-Plesset perturbation theory (MP2), with the heavy-auc-cc-pVTZ (haTZ) basis set. Additionally, thirteen density functional theory methods were employed: B3LYP, B3LYP-D3, B3LYP-D3(BJ), …
Synthesis, Characterization And Electrochemical Properties Of Gold Nanomolecules, Vijay Bhaskar Reddy Jupally
Synthesis, Characterization And Electrochemical Properties Of Gold Nanomolecules, Vijay Bhaskar Reddy Jupally
Electronic Theses and Dissertations
Chapter 1 gives a brief introduction to the field of gold nanomolecules. Various synthetic protocols and analytical techniques used through out this dissertation are discussed in detail. Size dependent properties of the gold nanomolecules are described. The structure of gold nanomolecules is explained based on the crystal structure of Au25(SCH2CH2Ph)18. The theoretical basis for the stability of the gold nanomolecules is explained using the super atom complex model and geometric parameters. Chapter 2 includes ligand exchange experiments on gold nanomolecules. Ligand exchange experiments are used to modify the monolayer of nanomolecules after synthesis. Ligand exchange reactions are monitored by mass …
Elemental Fingerprinting Using Inductively Coupled Plasma Mass Spectrometry And Chemometrics: Application To Environmental Science And Provenance Studies, Lorlyn Paquibot Reidy
Elemental Fingerprinting Using Inductively Coupled Plasma Mass Spectrometry And Chemometrics: Application To Environmental Science And Provenance Studies, Lorlyn Paquibot Reidy
Electronic Theses and Dissertations
No abstract provided.
Atmospheric Mercury Species In Northern Mississippi: Concentrations, Sources, Temporal Patterns, And Soil-Air Exchange, Yi Jiang
Electronic Theses and Dissertations
Mercury is a highly toxic element that is found both naturally and as an introduced contaminant in the environment. The majority of Mercury released to the environment is into the atmosphere, where because of its high volatility and long residence time is dispersed globally. In order to better understand the factors controlling the distribution and temporal patterns of atmospheric Mercury species, as well as the sources of airborne Mercury in the mid-south region, concentrations of gaseous elemental mercury (gem), gaseous oxidized mercury (gom), and particulate-bound mercury (pbm), along with meteorological parameters and other ancillary data, were collected for more than …
Spectroscopic Analyses Of Factors Affecting Formation And Stability Of I-Motif Dna, Samantha Michelle Reilly
Spectroscopic Analyses Of Factors Affecting Formation And Stability Of I-Motif Dna, Samantha Michelle Reilly
Electronic Theses and Dissertations
The four-stranded i-motif (iM) conformation of DNA has importance to a variety of biochemical systems that include nanomaterials and oncogene regulation. Fundamental studies to understand iM formation and its structure in solution still remain to be done. In this dissertation, we will discuss the use of the fluorescent base analog tC° to determine the structural state of DNA in solution. We will also demonstrate the use of tC° to determine both the hydrodynamic properties and the folding mechanism of an iM. We also determined the loop length dependence on iM formation and stability. Our hydrodynamic studies show that the iM …
Raman Spectroscopic And Computational Analysis Of The Effects Of Noncovalent Interactions On Dmso, Ashton T. Nicholson
Raman Spectroscopic And Computational Analysis Of The Effects Of Noncovalent Interactions On Dmso, Ashton T. Nicholson
Honors Theses
Dimethyl sulfoxide (DMSO) is a widely used chemical in synthetic chemistry and also has unique and important biological applications. In the pure liquid, DMSO forms chain like structures of alternating sulfur and oxygen atoms due to its high self-association. However, it is known that DMSO/water mixtures form solutions with unique physical characteristics depending on the mole ratio. For instance, at a 1:2 ratio of DMSO/water a eutectic mixture forms with a freezing point of-70 C. Vibrational spectroscopy allows us to study the effects of noncovalent interactions when water and DMSO interact in solution. Spectral shifts can be analyzed in order …
Synthesis Of An Unsymmetrical Ccc-Nhc Pincer Ligand Precursor, Brian Spurlock
Synthesis Of An Unsymmetrical Ccc-Nhc Pincer Ligand Precursor, Brian Spurlock
Honors Theses
The purpose of this study was to synthesize a 3-butyl-1-(3-(3-butyl-1H-imidazol-3-ium-1-yl)phenyl)-4,5-dichloro-1H-imidazol-3-ium salt using an Ullmann-type copper coupling reaction. This salt would subsequently be metallated and evaluated for C-H bond activation and luminescence. However, NMR and MS spectra did not show evidence of conversion to the desired product under standard conditions so a model reaction was designed making use of recent findings concerning the Ullmann-type coupling of imidazoles to aryl halides. Specifically, an activated aryl halide with a larger leaving group was used with a more soluble base and a ligand for the copper. The desired product appears by ESI-MS to have …
Domain-Specific Probes For Calcium Binding To Neural Cadherin, Charles Ryan Humphries
Domain-Specific Probes For Calcium Binding To Neural Cadherin, Charles Ryan Humphries
Honors Theses
Cadherin is a major mediator of cell adhesion whose adhesive function is dependent upon calcium binding. However, the binding of calcium is not completely understood. The binding of calcium can be monitored using an abbreviated construct that contains only the first two extracellular domains (EC12) which includes two tryptophan residues, W2 and W113. Single tryptophan mutants were created which contain only W113 (W2A) and W2 (W113F). Fluorescence spectra were obtained of W2A, W113F, and WT in the presence and absence of calcium. Calcium titration data were collected for each protein. In both experiments, calcium binding increased the fluorescence signal of …
The Origins Of An Everyday Behavior: Why Do People Share Meals?, David Lee
The Origins Of An Everyday Behavior: Why Do People Share Meals?, David Lee
Honors Theses
Humans are socially driven creatures that require constant interaction. One way humans have consistently expressed their social nature since prehistory is through sharing meals. Recent studies and literature were examined in order to investigate the roots behind why sharing meals has been the most consistent method of social output. Through careful reading and analysis, reasons behind why people share meals were traced in perspective levels. The biological and molecular aspect explains how humans evolved from prehistoric primates and their similarities associated with food consumption. Genetics and food preferences also play a role by allowing humans to taste food rather than …
Energy Drinks And Caffeine: The Science Behind The Billion- Dollar Industry, Eric Villarreal
Energy Drinks And Caffeine: The Science Behind The Billion- Dollar Industry, Eric Villarreal
Honors Theses
Ask any college student how he or she gets through long study sessions, all-nighters, and the always grueling finals week and he or she will most likely reference some caffeine-containing beverage as the antidote, with energy drinks becoming an ever increasing option. The effects, both physiological and psychological, of the ingredients in energy drinks (caffeine and, to a lesser degree, glucose) dictate their usefulness to consumers. A review of the available research literature from http://scholar.google.com using the following keywords: caffeine, energy drink, Red Bull, caffeinated beverage, caffeine drink, energy drink industry, energy drink company, and glucose yielded the references that …
Identification Of A Phytotoxic Fungus And An Investigation Into The Isolation Of Its Phytotoxic Constituents, William E. Briscoe
Identification Of A Phytotoxic Fungus And An Investigation Into The Isolation Of Its Phytotoxic Constituents, William E. Briscoe
Honors Theses
A fungus was isolated from Hedera helix (English ivy) leaves experiencing necrosis and identified as Diaporthe eres by molecular techniques. The fungus was grown in potato dextrose broth medium and the culture medium was extracted with ethyl acetate. Bioassay guided fractionation of ethyl acetate extract of culture filtrate of this fungus led to the isolation of two phytotoxic compounds that are active against the seed germination of the monocotyledon Agrostis stolonifera at 1 mg mL-1. Structures of these active compounds were determined by spectroscopic methods and were determined 8-hydroxy-3.7-dimethylisochroman-1-one and 2-(4-hydroxyphenyl)-ethanol. This is the first finding presented on the phytotoxic …