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Metals in Chemistry and Biology: Computational Chemistry Studies

Description: Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crys… more
Date: May 2007
Creator: Dinescu, Adriana
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Triimine Complexes of Divalent Group 10 Metals for Use in Molecular Electronic Devices

Description: This research focused on the development of new metal triimine complexes of Pt(II), Pd(II), and Ni(II) for use in three types of molecular electronic devices: dye sensitized solar cells (DSSCs), organic light-emitting diodes (OLEDs), and organic field effect transistors (OFETs). Inorganic complexes combine many advantages of their chemical and photophysical properties and are processable on inexpensive and large area substrates for various optoelectronic applications. For DSSCs, a series of pla… more
Date: August 2010
Creator: Chen, Wei-Hsuan
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Layered Double Hydroxides as Anion- and Cation-Exchanging Materials

Description: Layered double hydroxides (LDH) have been principally known as anion-exchanging, clay-like materials for several decades, and continues to be the main driving force for current and future research. The chemical interactions of LDH, with transition metallocyanides, have been a popular topic of investigation for many years, partly due to the use of powder x-ray diffraction and infrared spectroscopy as the main characterization tools. Each transition metallocyanide has a characteristic infrared st… more
Date: May 2007
Creator: Richardson, Mickey Charles
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Photophysical properties of pyrene, 2,7 diazapyrene and 1,3-bis(β-naphthyl)propane.

Description: The luminescence properties of Van Der Waals' dimers and clusters of pyrene and diazapyrene have been investigated. Excimers, dimeric species which are associative in an excited electronic state and dissociative in their ground state, have long been established and play an important role in many areas of photochemistry. My work here focuses on the luminescence and absorption properties of ground state dimers/aggregates, which are less understood, and allows further characterization of the groun… more
Date: August 2007
Creator: Boateng, Stephen
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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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.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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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.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Photophysical studies of silver(I), platinum(II), palladium(II), and nickel(II) complexes and their use in electronic devices.

Description: This dissertation deals with two major topics that involve spectroscopic studies of (a) divalent group 10 metals and (b) silver(I)-phosphine complexes. The scope of the work involved the delineation of the electronic structure of these complexes in different environments and their use in electronic devices. The first topic is a look at the luminescence of tetrahedral silver(I)-phosphine complexes. Broad unstructured emissions with large Stokes shifts were found for these complexes. Computationa… more
Date: December 2007
Creator: Hudson, Joshua M.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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A Computational Investigation of the Photophysical, Electronic and Bonding Properties of Exciplex-Forming Van der Waals Systems

Description: Calculations were performed on transition-metal complexes to (1) extrapolate the structure and bonding of the ground and phosphorescent states (2) determine the luminescence energies and (3) assist in difficult assignment of luminescent transitions. In the [Pt(SCN)4]2- complex, calculations determined that the major excited-state distortion is derived from a b2g bending mode rather than from the a1g symmetric stretching mode previously reported in the literature. Tuning of excimer formation … more
Date: December 2007
Creator: Sinha, Pankaj
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Design and Synthesis of Novel Cage-Functionalized Crown Ethers: A New Class of Ag Complexants.

Description: Three different types of cage crown ethers have been prepared and their complexation properties with Ag(I) have been studied. Atomic absorption, fluorescence quenching, and UV absorption have been used to study the interaction between the hosts (cage crown ethers) and guests (Ag+). For the cage-annulated crown ethers that contain aromatic rings, cation-π and π-π interactions may contribute significantly to the overall complexation ability of the host system. Piperazine groups may cooperate, and… more
Date: August 2003
Creator: Lai, Huiguo
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Layered Double Hydroxides: Synthesis, Characterization, and Interaction of Mg-Al Systems with Intercalated Tetracyanonickelate(II)

Description: The square-planar tetracyanonickelate(II) anion was intercalated into 2:1 and 3:1 Mg-Al layered double hydroxide systems (LDHs). In the 2:1 material, the anion holds itself at an angle of about 30° to the layers, whereas in the 3:1 material it lies more or less parallel to the layers. This is confirmed by orientation effects in the infrared spectra of the intercalated materials and by X-ray diffraction (XRD) data. The measured basal spacings for the intercalated LDH hosts are approximately 1… more
Date: August 2004
Creator: Brister, Fang Wei
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Modeling the chemical and photophysical properties of gold complexes.

Description: Various gold complexes were computationally investigated, to probe their photophysical, geometric, and bonding properties. The geometry of AuI complexes (ground state singlet) is very sensitive to the electronic nature of the ligands: σ-donors gave a two-coordinate, linear shape; however, σ-acceptors yielded a three-coordinate, trigonal planar geometry. Doublet AuIIL3 complexes distort to T-shape, and are thus ground state models of the corresponding triplet AuIL3. The disproportionation of … more
Date: August 2004
Creator: Barakat, Khaldoon A.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

An NMR Study of Trimethylsilylmethyllithium Aggregates and Mixed Trimethylsilylmethyllithium/Lithium trimethylsilylmethoxide Aggregates

Description: An NMR spectroscopy study of trimethylsilylmethyllilthium, TMSM-Li, indicates that TMSM-Li exists as two different aggregates in cyclopentane solution. Using previously reported colligative properties of TMSM-Li in different solutions in connection with new 13C and 6Li NMR data collected in this study, aggregation states were assigned as octamer and hexamer. Low temperature 13C and 6Li NMR peak intensities indicated an equilibrium exists between the two aggregates that shifts toward the octam… more
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Date: December 2004
Creator: Medley, Marilyn S.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

De novo prediction of the ground state structure of transition metal complexes.

Description: One of the main goals of computational methods is to identify reasonable geometries for target materials. Organometallic complexes have been investigated in this dissertation research, entailing a significant challenge based on transition metal diversity and the associated complexity of the ligands. A large variety of theoretical methods have been employed to determine ground state geometries of organometallic species. An impressive number of transition metals entailing diverse isomers (e.g., g… more
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Date: December 2004
Creator: Buda, Corneliu
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Modeling wild type and mutant glutathione synthetase.

Description: Glutathione syntethase (GS) is an enzyme that belongs to the ATP-grasp superfamily and catalyzes the second step in the biosynthesis of glutathione. GS has been purified and sequenced from a variety of biological sources; still, its exact mechanism is not fully understood. Four highly conserved residues were identified in the binding site of human GS. Additionally, the G-loop residues that close the active site during catalysis were found to be conserved. Since these residues are important for … more
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Date: August 2004
Creator: Dinescu, Adriana
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Computational Studies of Coordinatively Unsaturated Transition Metal Complexes

Description: In this research the validity of various computational techniques has been determined and applied the appropriate techniques to investigate and propose a good catalytic system for C-H bond activation and functionalization. Methane being least reactive and major component of natural gas, its activation and conversion to functionalized products is of great scientific and economic interest in pure and applied chemistry. Thus C-H activation followed by C-C/C-X functionalization became crux of the s… more
Date: December 2006
Creator: Vaddadi, Sridhar
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Photochemical and Photophysical Properties of Gold(I) Complexes and Phosphorescence Sensitization of Organic Luminophores

Description: Two major topics that involve synthetic strategies to enhance the phosphorescence of organic and inorganic luminophores have been investigated. The first topic involves, the photophysical and photochemical properties of the gold (I) complexes LAuIX (L = CO, RNC where R = alkyl or aryl group; X = halide or pseudohalide), which have been investigated and found to exhibit Au-centered phosphorescence and tunable photochemical reactivity. The investigations have shown a clear relationship between th… more
Date: August 2006
Creator: El-Bjeirami, Oussama
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Synthesis and X-ray Diffraction Structures of 2-(2-thienylidene)-4,5-bis-(diphenylphosphino)-4-cyclopenten-1,3-dione and fac-BrRe(CO)3[2-(2-thienylidene)-4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione]

Description: Treatment of 4,5 bis-(diphenylphosphino)-cyclopenten-1,3 dione with thiophene carboxyaldehyde in dichloromethane, in the presence of molecular sieves results in a new heterocyclic compound, 2-(2-thienylidene)-4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (ligand), with a high yield. This product was characterized by using both IR and NMR spectroscopic techniques and the solid-state structure of the ligand was determined using X-ray crystallography. When the ligand was treated with the solv… more
Date: December 2005
Creator: Pingali, Aparna
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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N-Heterocyclic Carbenes of the Late Transition Metals: A Computational and Structural Database Study

Description: A computational chemistry analysis combined with a crystallographic database study of the bonding in late transition metal N-heterocyclic carbene (NHC) complexes is reported. The results illustrate a metal-carbon bond for these complexes, approximately 4% shorter than that of a M-C single bond found in metal alkyl complexes. As a consequence of this result, two hypotheses are investigated. The first hypothesis explores the possibility of multiple-bond character in the metal-carbon linkage of t… more
Date: May 2005
Creator: Baba, Eduard
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

An NMR Study of 2-Ethylbutyllithium/Lithium 2-Ethyl-1-butoxide Mixed Aggregates, Lithium Hydride/Lithium 2-Ethyl-1-butoxide Mixed Aggregates, n-Pentyllithium Aggregates, and n-Pentyllithium/Lithium n-Pentoxide Mixed Aggregates

Description: A 13C and 6Li variable temperature NMR study of 2-ethylbutyllithium/lithium 2-ethyl-1-butoxide mixed aggregates formed from reacting 2-ethyl-1-butanol with 2-ethylbutyllithium in two O/Li ratios of 0.2/1 and 0.8/1. The 0.2/1 sample resulted in two 2-ethylbutyllithium/lithium 2-ethyl-1-butoxide mixed aggregates and seven lithium hydride/lithium 2-ethyl-1-butoxide mixed aggregates. The lithium hydride mixed aggregates were also studied using selective 1H decoupling experiments. The 0.8/1 sampl… more
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Date: December 2005
Creator: Sellers, Nicole
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Partner: UNT Libraries
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Modeling Transition Metal Catalysts for Small Molecule Activation and Functionalization

Description: There is a high demand for the development of processes for the conversion of ubiquitous molecules into industrially useful commodities. Transition metal catalysts are often utilized for the activation and functionalization of small organic molecules due to their diverse nature and proven utility with a myriad of chemical transformations. The functionalization of methane (CH4) and dinitrogen (N2) to methanol (CH3OH) and ammonia (NH3) respectively is of particular interest; however, both methane… more
Date: May 2013
Creator: Figg, Travis M.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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Design, Synthesis and Screening of Homoleptic and Heteroleptic Platinum(ii) Pyridylazolate Complexes for N-type Semiconducting and Light-emitting Devices

Description: A series of heteroleptic and homoleptic platinum(II) complexes has been synthesized and characterized towards their use in thin film devices such as organic light-emitting diodes (OLEDs) and organic thin film transistors (OTFTs). Pyridylpyrazolate- and pyridyltetrazolate-containing ligands were selected due to their structural rigidity and ease of functionalization. Single-crystal x-ray diffraction studies of two selected heteroleptic complexes show strong aggregation with preferential stacking… more
Date: August 2012
Creator: Oswald, Iain William Herbert
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Partner: UNT Libraries
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Biological Applications of a Strongly Luminescent Platinum (II) Complex in Reactive Oxygen Species Scavenging and Hypoxia Imaging in Caenorhabditis elegans

Description: Phosphorescent transition metal complexes make up an important group of compounds that continues to attract intense research owing to their intrinsic bioimaging applications that arise from bright emissions, relatively long excited state lifetimes, and large stokes shifts. Now for biomaging assay a model organism is required which must meet certain criteria for practical applications. The organism needs to be small, with a high turn-over of progeny (high fecundity), a short lifecycle, and low m… more
Date: December 2015
Creator: Kinyanjui, Sophia Nduta
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Partner: UNT Libraries
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Design, Synthesis, and Characterization of Aqueous Polymeric Hybrid Composites and Nanomaterials of Platinum(II) and Gold(I) Phosphorescent Complexes for Sensing and Biomedical Applications

Description: The two major topics studied in this dissertation are the gold(I) pyrazolate trimer {[Au(3-R,5-R’)Pz]3} complexes in aqueous chitosan polymer and phosphorescent polymeric nanoparticles based on platinum(II) based complex. The first topic is the synthesis, characterization and optical sensing application of gold(I) pyrazolate trimer complexes within aqueous chitosan polymer. A gold(I) pyrazolate trimer complex, {[Au(3-CH3,5-COOH)Pz]3}, shows high sensitivity and selectivity for silver ions in aq… more
Date: December 2015
Creator: Upadhyay, Prabhat Kumar
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Partner: UNT Libraries
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Computational Studies of Inorganic Systems with a Multiscale Modeling Approach: From Atomistic to Continuum Scale

Description: Multiscale modeling is an effective tool for integrating different computational methods, creating a way of modeling diverse chemical and physical phenomena. Presented are studies on a variety of chemical problems at different computational scales and also the combination of different computational methods to study a single phenomenon. The methods used encompass density functional theory (DFT), molecular dynamics (MD) simulations and finite element analysis (FEA). The DFT studies were conducted… more
Date: August 2013
Creator: Olatunji-Ojo, Olayinka A.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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