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open access

Synthesis, Characterization, and Reactivity of Prochiral Ruthenium Clusters and Bimetallic Rhenium Complexes with an Unsymmetrical Diphosphine and Hard-Soft Donor Ligands

Description: The reaction of [BrRe(CO)₄]₂ with 2-(diphenylphosphino)pyridine (PN) and 6-(diphenylphosphino)-2-formylpyridine (PON) was investigated. The reactions were regiospecific and exclusively produced the phosphorus-coordinated products, BrRe(CO)₄(κᵖ-PN) and BrRe(CO)₄(κᴾ-PON). The kinetics for the chelate ring closure (κᴾ→ κᴾᴺ) in BrRe(CO)₄(κᴾ-PN) were confirmed to occur by dissociative CO loss. The reaction of [BrRe(CO)₄]₂ with 2-(diphenylphosphino)pyridine (PN) was modeled computationally by DFT cal… more
Date: August 2019
Creator: Mayberry, Darrell D.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Praseodymium Oxide and Organic Modified Cerium Oxide Nanoparticles for Electrodeposition of Nickel-Ceramic Nanocomposites to Enhance Corrosion Protection and Mechanical Properties

Description: There is a consistent need in many industries, especially oil and gas, to develop coatings which have higher corrosion resistance and better hardness to extend the lifetime of equipment when it is exposed to hostile environments. Electrodeposition has been a favorable method in the synthesis of metal coatings because of its low cost, convenience, ability to work at low temperatures, and ability to control surface morphology and structure. The inclusion of ceramic nanoparticles in metal matrix c… more
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Date: May 2019
Creator: Sanders, Stephen
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Electrochemical Deposition of Metal Organic-Modified-Ceramic Nanoparticles to Improve Corrosion and Mechanical Properties

Description: Corrosion is an unstoppable process that occurs spontaneously in many areas of industry, specially, oil and gas industries. Therefore, the need of developing protective coating to lower the cost of corrosion is very consistent. Among different methods, electrodeposition has been a popular method since it offer many advantages such as low cost, ability to control the surface and thickness of the coating, ability to perform at low temperature and pressure, and very convenience. Ceramic nanopartic… more
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Date: August 2019
Creator: Ngo, Ngan Kim
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Computational Studies of Catalysis Mediated by Transition Metal Complexes

Description: Computational methods were employed to investigate catalytic processes. First, DFT calculations predicted the important geometry metrics of a copper–nitrene complex. MCSCF calculations supported the open-shell singlet state as the ground state of a monomeric copper nitrene, which was consistent with the diamagnetic character deduced from experimental observations. The calculations predicted an elusive terminal copper nitrene intermediate. Second, DFT methods were carried out to investigate the … more
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Date: May 2019
Creator: Jiang, Quan
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Design, Synthesis and Characterization of Polymer and Protein Coated Hybrid Nanomaterials: Investigation of Prototypes for Antimicrobial and Anticancer Applications

Description: This work involves synthesis and characterization of isotropic and anisotropic noble metal nanoparticles for applications ranging from antimicrobial uses to anticancer applications. These nanomaterials are stabilized in genuinely benign biomaterials ranging from polymers to cross linked proteins for targeted cancer treatments. The nanoparticles are found to have tunable optical properties.
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Date: May 2019
Creator: Korir, Daniel Kiplangat
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Exploration of Transition Metal-Containing Catalytic Cycles via Computational Methods

Description: Styrene production by a (FlDAB)PdII(TFA)(η2-C2H4) complex was modeled using density functional theory (DFT). Benzene C-H activation by this complex was studied via five mechanisms: oxidative addition/reductive elimination, sigma-bond metathesis, concerted metalation deprotonation (CMD), CMD activation of ethylene, and benzene substitution of ethylene followed by CMD of the ligated benzene. Calculations provided evidence that conversion of benzene and ethylene to styrene was initiated by the fif… more
Date: May 2019
Creator: Ceylan, Yavuz Selim
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Computational Development of Trimetallic Cyclotrimers for Gas-Filtration Applications through Non-Covalent Interactions

Description: Photophysical properties of an array of various polyaromatic hydrocarbons were benchmarked with B3LYP, M06 and B97D methods coupled with Pople and CEP-31G(d) basis sets. Results from the benchmark show the importance of diffuse basis sets when modeling the electronic properties of highly conjugated systems and provide qualitative reliable accuracy with certain levels of theory. B97D and M06 are applied to modeling pyrene adducts governed by non-covalent interactions in both gaseous and condense… more
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Date: December 2019
Creator: Williams, Christopher M.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Application-Focused Investigation of Monovalent Metal Complexes for Nanoparticle Synthesis

Description: Over the last 20 years, there has occurred an increase in the number, scope, and impact of nanomaterials projects. By leveraging the Surface Plasmon Resonance of metallic nanoparticles for labelling, sensing, and treatment, researchers have demonstrated the versatile utility of these nanomaterials in medicine. The literature provides evidence of use of simple, well-known chemistry for nanomaterials synthesis when the focus is new applications of nanomaterials. A case in point, is the synthes… more
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Date: August 2019
Creator: Kamras, Brian Leon
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Computational Studies of C-H Bond Activation and Ethylene Polymerization Using Transition Metal Complexes

Description: This work discusses the C-H bond activation by transition metal complexes using various computational methods. First, we performed a DFT study of oxidative addition of methane to Ta(OC2H4)3A (where A may act as an ancillary ligand) to understand how A may affect the propensity of the complex to undergo oxidative addition. Among the A groups studied, they can be a Lewis acid (B or Al), a saturated, electron-precise moiety (CH or SiH), a σ-donor (N), or a σ-donor/π-acid (P). By varying A, we seek… more
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Date: May 2019
Creator: Parveen, Riffat
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Spectral, Electrochemical, Electron Transfer, and Photoelectrochemical Studies of Tetrapyrrole Derived Supramolecular Systems

Description: Energy- and electron-transfer processes in molecular and supramolecular donor-acceptor systems are of current interest in order to develop light-energy harvesting systems through designing covalently linked donor-acceptor systems or utilizing self-assembled donor-acceptor systems. The research presented in this dissertation deals with the electrochemical, anion binding, and photochemical studies of various oxoporphyrinogen (OxPs), porphyrin, corrole, and phenothiazine systems. The first chapter… more
Date: December 2019
Creator: Webre, Whitney Ann
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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