Chemistry Commons^™

Incorporation Of Charge Transfer Into Classical Molecular Dynamics Force Fields With Applications In Physical Chemistry., Marielle Soniat

University of New Orleans Theses and Dissertations

The presence of charge transfer (CT) interactions is clear in a variety of systems. In CT, some electron density is shifted from one molecule to another (non-bonded) molecule. The importance of this CT interaction is unclear. Previous attempts to look at the conse- quences of CT required the use of ab initio molecular dynamics (AIMD), a computationally intensive method. Herein, a method for including CT in force field (FF) simulations is described. It is efficient, produces charges in agreement with AIMD, and prevents long- ranged CT.

This CT MD method has been applied to monatomic ions in water. When solvated, …

Template-Assisted Fabrication Of Ferromagnetic Nanomaterials, Jagnyaseni Tripathy

University of New Orleans Theses and Dissertations

Abstract

Template assisted deposition was used to produce various nanomaterials including simple nanowires, nanorods, multi-segmented metal nanowires, core-shell nanowires, alloy and polymer wires and tubes. Anodized aluminum oxide (AAO) membranes were used as templates for the growth of the various structures using an electrochemical deposition method and also by wetting the porous templates. In the electrochemical deposition method, the pore size of the templates affects the rate of synthesis and the structures of the nanomaterials while in the wetting method, the viscosity and reaction time in the polymer solution influence the structures of the nanomaterials.

A conventional two-step anodization procedure …

Studies Directed Toward The Synthesis Of Amphibian Alkaloids Via Iridium Catalyzed N-Heterocyclization Reactions, Kiran Kumar Thota

University of New Orleans Theses and Dissertations

The pyrrolidine and piperidine ring systems are present in a variety of different classes of amphibian alkaloids. We have found the iridium catalyzed N-heterocylization reaction of diols with amines to be very useful for the construction of novel pyrrolidine, piperidine and piperazine derivatives. The scope and utility of the iridium catalyzed N-heterocyclization reaction for the construction of novel anuran scaffolds using amino diols and triols are presented. Studies directed towards the total synthesis of 4,6-disubstituted quinolizidine and (±)-epiquinamide are discussed.

The second study is focused on the selective conversion of terminal dienes to primary diols. This conversion has always had …

Synthesis And Biological Evaluation Of N-Heterocycles For Activity On Monoamine Transporters And Exploration Of Iridium Chemistry For Synthesis Of Medicinally Important Molecules, Tushar D. Apsunde

University of New Orleans Theses and Dissertations

The focus of these studies was directed towards the synthesis of novel N-heterocyclic compounds and pharmacological evaluation of these compounds for activity at monoamine transporters. A series of novel piperidine and pyrrolidine analogues were prepared from commercially available starting material with a three and four step synthetic method, respectively. A variety of substituents on the aromatic ring were incorporated to achieve a diverse library of compounds. The preliminary binding studies of piperidine molecules showed strong affinity towards serotonin transporters and moderate affinity towards dopamine transporters. The focus of further studies was directed towards utilization of iridium catalysis for the development …

Determining Kinetics For Simulated Sunlight-Exposed Oil Compounds, Dustin D. Kountz

University of New Orleans Theses and Dissertations

Understanding of the fate of oil in the environment is of utmost importance; however, accurate, predictive models are still in very early stages. To aid in the development of these models, photodegradation of selected polycyclic aromatic hydrocarbons (PAHs) in an n-alkane hydrocarbon matrix was followed for individual PAHs and mixtures of PAHs similar to that found in the Deepwater Horizon spill. Tetracene in tetradecane photodegraded quickest of all observed PAHs, with a loss of 99% after only one hour of irradiation. Binary mixtures of PAHs showed different degradation amounts, including changes in PAH kinetics. These results suggest that the …

Synthesis And Applications Of Mutimodal Hybrid Albumin Nanoparticles For Chemotherapeutic Drug Delivery And Phototherml Therapy Platforms, Donna V. Peralta

University of New Orleans Theses and Dissertations

Progress has been made in using human serum albumin nanoparticles (HSAPs) as carrier systems for targeted treatment of cancer. Human serum albumin (HSA), the most abundant human blood protein, can form HSAPs via a desolvation and crosslinking method, with the size of the HSAPs having crucial importance for drug loading and in vivo performance. Gold nanoparticles have also gained medicinal attention due to their ability to absorb near-infrared (NIR) light. These relatively non-toxic particles offer combinational therapy via imaging and photothermal therapy (PPTT) capabilities.

A desolvation and crosslinking approach was employed to encapsulate gold nanoparticles (AuNPs), hollow gold nanoshells (AuNSs), …

Mechanisms And Transients Involved In The Solar Conversion Of Petroleum Films In Aquatic Systems, Phoebe Z. Ray

University of New Orleans Theses and Dissertations

The behavior of Deepwater Horizon crude oil and other sources of oil were investigated when exposed to sunlight in aquatic systems under environmentally relevant conditions. This research decoupled the abiotic and biotic weathering modifications of oil by focusing solely on the photochemical transformations of oil in aquatic systems. Photochemical rates and mechanisms were measured through the determination of reactive transients. Total hydroxyl radical formation was studied using high benzoic acid concentrations and varying exposure time. Titanium dioxide (TiO₂) nanomaterials were added to the system in an effort to determine if the photocatalyst would enhance oil photodegradation. Photochemical production …

Design, Synthesis And Biological Evaluation Of Novel Compounds With Cns-Activity Targeting Cannabinoid And Biogenic Amine Receptors, Alexander M. Sherwood

University of New Orleans Theses and Dissertations

This work seeks to contribute to the discipline of neuropharmacology by way of structure activity relationship from the standpoint of an organic chemist. More specifically, we sought to develop robust synthetic methodology able to efficiently produce an array of compounds for the purpose of systematic evaluation of their interaction with specific sights within the central nervous system (CNS) in order to better understand the mind and to develop drugs that may have beneficial effects on neurological function.

The focus of these studies has been toward the development of novel molecules, using a structure-activity relationship approach, that exhibit binding affinity at …

New Metal-Nhc Complexes: Synthesis, Characterization, And Uses, Roy A. Kelly Iii

University of New Orleans Theses and Dissertations

N-Heterocyclic Carbenes (NHC) present a viable alternative to traditional phosphine ligands in a variety of organometallic mediated catalytic reactions. Singlet ground-state carbenes are stabilized by the push-pull presence of two adjacent nitrogen atoms in an imidizolium 5-membered ring, allowing neutral electron donor properties. The ability to synthesize a variety of NHC ligands with differing steric and electronic properties is possible by changing the sustiuents on the nitrogen atoms of the imidizolium. Tunable characteristics and enhanced chemical and thermal stability give NHC’s an advantage over phosphines in many catalytic systems.

This dissertation focuses on the use N-Hetercyclic Carbenes in a variety …

Cu (Ii) Catalyzed Gateways In The Synthesis Of Acridine Derivatives And Their Biological Evaluation As Anti-Cancer Drugs, Rajesh Komati

University of New Orleans Theses and Dissertations

Telomeres are nucleoprotein complexes found at the ends of linear eukaryotic chromosomes. Telomeres consist of a short sequence of repetitive double stranded DNA, TTAGGG repeats in humans (and all mammals), and a complex of 6 proteins, termed the shelterin complex. The length of the telomeres varies greatly between species, from approximately 300 base pairs in yeast to many 10-15 kilo bases in humans, because of the end replication problem this length get shorten with each cell division and ultimately leads to cell death. However the immortal eukaryotic cells and some transformed human cells over come this incomplete end replication problem …

X-Ray Structure Analysis And Topological Charge Density Studies Of Gossypol Derivatives, Carlos Zelaya

University of New Orleans Theses and Dissertations

Gossypol and gossypol derivatives are natural byproducts of a variety of cotton plant species that poses interesting chemical, biological, and medicinal properties that are currently heavily researched. Supporting evidence suggest that gossypol and gossypol derivatives act on the Bcl-2 proteins that have been linked to certain cancers. Gossypol amine derivatives, specifically, are actively researched and a variety of amine derivatives have already been synthesized. However, gossypol and its derivatives are challenging compounds to work with because many of its derivatives tend to exist in various tautomeric forms. When analyzing gossypol and its derivatives it is the complex electron configuration that …