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open access

The Mechanisms of Methane C–H Activation and Oxy-insertion Via Small Transition Metal Complexes: a DFT Computational Investigation

Description: Our country continues to demand clean renewable energy to meet the growing energy needs of our time. Thus, natural gas, which is 87% by volume of methane, has become a hot topic of discussion because it is a clean burning fuel. However, the transportation of methane is not easy because it is a gas at standard temperature and pressure. The usage of transition metals for the conversion of small organic species like methane into a liquid has been a longstanding practice in stoichiometric chemistry… more
Date: May 2014
Creator: Prince, Bruce M.
Partner: UNT Libraries
open access

Targeted and Metal-loaded Polymeric Nanoparticles As Potential Cancer Therapeutics

Description: Polymeric nanoparticles were designed, synthesized, and loaded with metal ions to explore the therapeutic potential for transition metals other than platinum found in cisplatin. Nanoparticles were synthesized to show the potential for polymer based vectors. Metal loading and release were characterized via Inductively Coupled Plasma Mass Spectrometry (ICP MS), Energy Dispersive X-Ray Spectroscopy (EDX), X-Ray Photoelectron Spectroscopy (XPS), and Elemental Analysis. Targeting was attempted wi… more
Date: May 2014
Creator: Harris, Alesha N.
Partner: UNT Libraries
open access

Synthetic and Structural Chemistry of Ligand-substituted Triosmium Clusters and a Rhenium(i) Complex

Description: The reaction of 2-[(diphenylphosphino)methyl]-6-methylpyridine (PN) with Os3(CO)12-n(MeCN)n [where n = 0 (1), 1 (2), 2 (3)] has been investigated. Os3(CO)12 reacts with PN in the presence of Me3NO to afford the clusters Os3(CO)11(1-PN) (4) and 1,2-Os3(CO)10(1-PN)2 (5). X-ray diffraction analyses confirm the equatorial coordination of the phosphine(s) in 4 and 5, with the two phosphines in the latter cluster exhibiting a 1,2-trans orientation about the Os-Os vector that contains the two ligand… more
Date: August 2013
Creator: Lin, Chen-Hao
Partner: UNT Libraries
open access

A New Chromophoric Organic Molecule Toward Improved Molecular Optoelectronic Devices

Description: The characterization of 2,3,6,7,10,11-hexabromotriphenylene, Br6TP, is presented toward its potential use as an n-type organic semiconductor and metal-free room temperature phosphor. The crystal structure shows both anisotropic two-dimensional BrBr interactions and inter-layer ?-stacking interactions. Photophysical characteristics were evaluated using solid-state photoluminescence and diffuse reflectance spectroscopies, revealing significantly red-shifted excitations in the visible region for… more
Date: December 2012
Creator: Halbert, Jason Paul
Partner: UNT Libraries
open access

Synthesis and Characterization of Two and Three Coordinate Gold (I) Conjugated and Rigid Metallodendrimers

Description: This dissertation is a study of two major topics that involve synthetic strategies for new classes of phosphorescent gold(I)-based metallodendrimers. The phosphorescence of organic and inorganic luminophores originates from spin-orbit coupling owing to internal or external heavy atom effects as well as metal-centered emissions. Previous work in the Omary group entailed systematically designed small molecules, metallopolymers, and unconjugated metallodendrimers that contain d10 and d8 metals, w… more
Date: August 2012
Creator: Kaipa, Ushasree
Partner: UNT Libraries
open access

The Multi-reference Correlation Consistent Composite Approach: A New Vista In Quantitative Prediction Of Thermochemical And Spectroscopic Properties

Description: The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of r… more
Date: December 2011
Creator: Oyedepo, Gbenga A.
Partner: UNT Libraries
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