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The Hydrolysis of α-(Benzenesulfonyl)-Acetophenone

Description: In view of the unexpected behavior of α-(benzenesulfonyl)-acetophenone toward hydrolysis and because of the possible physiological importance of its derivatives it was deemed of interest to make a further study of the hydrolysis of this compound. It was decided to study both the acid and basic hydrolysis of this compound. The problem consisted of finding a satisfactory means of analyzing the hydrolysis products, and carrying out the hydrolysis under the different conditions.
Date: 1950
Creator: Looney, Jesse M.
Item Type: Refine your search to only Thesis or Dissertation
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Hydantoins as Anticonvulsants. III. 5-Alkoxy- and Aryloxymethyl-5-(2-Thienyl) Hydantoins

Description: It has been shown in the case of a compound synthesized in this laboratory that substitution of the thienyl group for one of the phenyl groups in diphenyl hydantoin produces a compound with less toxicity and somewhat greater activity. It was considered of interest to carry out an analogous substitution in the series of 5-phenyl-5-alkoxymethylhydantions.
Date: 1950
Creator: Sadler, Jack W.
Item Type: Refine your search to only Thesis or Dissertation
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Reducing the Computational Cost of Ab Initio Methods

Description: In recent years, advances in computer technology combined with new ab initio computational methods have allowed for dramatic improvement in the prediction of energetic properties. Unfortunately, even with these advances, the extensive computational cost, in terms of computer time, memory, and disk space of the sophisticated methods required to achieve chemical accuracy - defined as 1 kcal/mol from reliable experimental data effectively - limits the size of molecules [i.e. less than 10-15 non-h… more
Date: August 2008
Creator: Mintz, Benjamin
Item Type: Refine your search to only Thesis or Dissertation
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Computational Studies of Bonding and Phosphorescent Properties of Group 12 Oligomers and Extended Excimers.

Description: Density functional (ca, BLYP, BPW91, B3LYP and B3PW91), MP2 and CCSD(T) methods in combination with LANL2DZ or cc-pVxZ-PP (where x=D(double), T(triple) Q(quadruple), and 5(quintuple)) basis sets have been employed in computing electronic transition energies of zinc and cadmium monomers. CCSD(T)/aug-cc-pV5Z-PP combination finds values that are 150 cm-1 from the experimental value for the zinc monomer and 240 cm-1 remove from the cadmium monomer excitation experimental value. These method/bas… more
Date: August 2008
Creator: Determan, John J.
Item Type: Refine your search to only Thesis or Dissertation
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Application of the Correlation Consistent Composite Approach to Biological Systems and Noncovalent Interactions

Description: Advances in computing capabilities have facilitated the application of quantum mechanical methods to increasingly larger and more complex chemical systems, including weakly interacting and biologically relevant species. One such ab initio-based composite methodology, the correlation consistent composite approach (ccCA), has been shown to be reliable for the prediction of enthalpies of formation and reaction energies of main group species in the gas phase to within 1 kcal mol-1, on average, of w… more
Date: May 2015
Creator: Riojas, Amanda G.
Item Type: Refine your search to only Thesis or Dissertation
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Computational Studies of C–H/C–C Manipulation Utilizing Transition Metal Complexes

Description: Density Functional Theory (DFT) is an effective tool for studying diverse metal systems. Presented herein are studies of a variety of metal systems, which can be applied to accomplish transformations that are currently difficult/impossible to achieve. The specific topics studied utilizing DFT include: 1) C–H bond activation via an Earth-abundant transition metal complex, 2) C–H bond deprotonation via an alkali metal superbase, 3) and amination/aziridination reactions utilizing a CuI reagent. Us… more
Date: May 2015
Creator: Pardue, Daniel B.
Item Type: Refine your search to only Thesis or Dissertation
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First-Semester General Chemistry Curriculum Comparison of Student Success on ACS Examination Questions Grouped by Topic Following an Atoms First or Traditional Instructional Approach

Description: This study uses the ACS first-term general chemistry exam to determine if one curriculum approach is more effective in increasing student success than the other based on their performance on the ACS exam. Two chemistry curriculum approaches were evaluated in this study; the traditional curriculum (TC) and the Atoms First (AF) approach. The sample population was first-semester general chemistry students at Collin College in Frisco, TX. An independent sample t-test was used to determine if there… more
Date: August 2014
Creator: Molina, Cathy D.
Item Type: Refine your search to only Thesis or Dissertation
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Applications of Single Reference Methods to Multi-Reference Problems

Description: Density functional theory is an efficient and useful method of solving single-reference computational chemistry problems, however it struggles with multi-reference systems. Modifications have been developed in order to improve the capabilities of density functional theory. In this work, density functional theory has been successfully applied to solve multi-reference systems with large amounts of non-dynamical correlation by use of modifications. It has also been successfully applied for geometr… more
Date: May 2015
Creator: Jeffrey, Chris C.
Item Type: Refine your search to only Thesis or Dissertation
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The Mechanisms of Human Glutathione Synthetase and Related Non-Enyzmatic Catalysis

Description: Human glutathione synthetase (hGS) is a homodimeric enzymes that catalyzes the second step in the biological synthesis of glutathione, a critical cellular antioxidant. The enzyme exhibits negative cooperativity towards the γ-glutamylcysteine (γ-GC) substrate. In this type of allosteric regulation, the binding of γ-GC at one active site significantly reduces substrate affinity at a second active site over 40 Å away. The presented work explores protein-protein interactions, substrate binding, and… more
Date: May 2015
Creator: Ingle, Brandall L.
Item Type: Refine your search to only Thesis or Dissertation
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Pathways for C—H Activation and Functionalization by Group 9 Metals

Description: As fossil fuel resources become more and more scarce, attention has been turned to alternative sources of fuels and energy. One promising prospect is the conversion of methane (natural gas) to methanol, which requires an initial activation of a C-H bond and subsequent formation of a C-O bond. The most well studied methodologies for both C-H activation and C-O bond formation involve oxidation of the metal center. Metal complexes with facile access to oxidation states separated by four charge uni… more
Date: May 2015
Creator: Pahls, Dale R.
Item Type: Refine your search to only Thesis or Dissertation
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Transition Metal Catalyzed Oxidative Cleavage of C-O Bond

Description: The focus of this thesis is on C-O bonds activation by transition metal atoms. Lignin is a potential alternative energy resource, but currently is an underused biomass species because of its highly branched structure. To aid in better understanding this species, the oxidative cleavage of the Cβ-O bond in an archetypal arylglycerol β-aryl ether (β–O–4 Linkage) model compound of lignin with late 3d, 4d, and 5d metals was investigated. Methoxyethane was utilized as a model molecule to study the ac… more
Date: May 2015
Creator: Wang, Jiaqi
Item Type: Refine your search to only Thesis or Dissertation
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Synthesis of Peropyrene and Tetracene Derivatives for Photochemical Applications

Description: A novel route for the synthesis of the polycyclic aromatic hydrocarbon peropyrene (Pp) is reported along with the efforts to synthesize derivatives of Pp, 2,2′- and 5,5′-linked tetracene dimers as candidates for study as singlet fission materials in photovoltaic devices. Peropyrene was synthesized by the McMurry coupling conditions from phenalenone and low-valent titanium species. The crystal structure of Pp is formed by π-stacked molecular pairs in a herringbone arrangement. The direct functio… more
Date: May 2015
Creator: Rodríguez López, Marco Tulio
Item Type: Refine your search to only Thesis or Dissertation
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Modeling Transition Metal Chemistry for Catalytic Functionalization of Molecules

Description: The diversity of transition metal complexes allows for a wide range of chemical processes to be mediated by the metal, from catalysis to surface chemistry. Investigations into the structure and electronic configuration of transition metal complexes allow for tuning of desired species by modifications to the ligands and/or metals to achieve more efficient thermodynamics and kinetics for the process of interest. Transition metals, often used in catalysts for a number of important processes, requi… more
Date: August 2011
Creator: Morello, Glenn
Item Type: Refine your search to only Thesis or Dissertation
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Chirped-Pulse Fourier Transform Microwave Spectroscopy of Fluoroiodoacetonitrile and Chloropentafluoroacetone

Description: This work focuses on finding the complete iodine and nitrogen nuclear electric quadrupole coupling tensors for fluoroiodoacetonitrile using chirped-pulse Fourier transform microwave spectroscopy. Fluoroiodoacetonitrile contains two hyperfine nuclei, iodine (I=5/2) and nitrogen (I=1) and the spectra were observed with great resolution. A total of 499 transitions were observed for this molecule. The a, b and c rotational constants were obtained. A study of chloropentafluoroacetone was also done u… more
Date: December 2010
Creator: Kadiwar, Gautam
Item Type: Refine your search to only Thesis or Dissertation
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Design and Development of Soft Landing Ion Mobility: A Novel Instrument for Preparative Material Development

Description: The design and fabrication of a novel soft landing instrument Soft Landing Ion Mobility (SLIM) is described here. Topics covered include history of soft landing, gas phase mobility theory, the design and fabrication of SLIM, as well as applications pertaining to soft landing. Principle applications devised for this instrument involved the gas phase separation and selection of an ionized component from a multicomponent gas phase mixture as combing technique to optimize coatings, catalyst, and a … more
Date: August 2011
Creator: Davila, Stephen Juan
Item Type: Refine your search to only Thesis or Dissertation
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Photophysics and Photochemistry of Copper(I) Phosphine and Collidine Complexes: An Experimental/Theoretical Investigation

Description: Copper(I) complexes have been studied through both experimental and computational means in the presented work. Overall, the work focuses on photophysical and photochemical properties of copper(I) complexes. Photophysical and photochemical properties are found to be dependent on the geometries of the copper(I) complexes. One of the geometric properties that are important for both photochemical and photophysical properties is coordination number. Coordination numbers have been observed to be … more
Date: August 2011
Creator: Determan, John J.
Item Type: Refine your search to only Thesis or Dissertation
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Advancements in Instrumentation for Fourier Transform Microwave Spectroscopy

Description: The efforts of my research have led to the successful construction of several instruments that have helped expand the field of microwave spectroscopy. The classic Balle-Flygare spectrometer has been modified to include two different sets of antenna to operate in the frequency ranges 6-18 GHz and 18-26 GHz, allowing it to function for a large range without having to break vacuum. This modified FTMW instrument houses two low noise amplifiers in the vacuum chamber to allow for the LNAs to be as cl… more
Date: August 2011
Creator: Dewberry, Christopher Thomas
Item Type: Refine your search to only Thesis or Dissertation
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Cu Electrodeposition on Ru-Ta and Corrosion of Plasma Treated Cu in Post Etch Cleaning Solution

Description: In this work, the possibility of Cu electrodeposition on Ru-Ta alloy thin films is explored. Ru and Ta were sputter deposited on Si substrate with different composition verified by RBS. Four point probe, XRD, TEM and AFM were used to study the properties of Ru-Ta thin films such as sheet resistance, crystallinity, grain size, etc. Cyclic voltammetry is used to study the Cu electrodeposition characteristics on Ru-Ta after various surface pretreatments. The results provide insights on the rem… more
Date: August 2011
Creator: Sundararaju Meenakshiah Pillai, Karthikeyan
Item Type: Refine your search to only Thesis or Dissertation
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Computational Investigation of Molecular Optoelectronic and Biological Systems

Description: The scope of work in this dissertation has comprised several major investigations on applications and theoretical studies of ab initio quantum mechanics and density functional theory where those techniques were applied to the following: (i) investigation of the performance of density functionals for the computations of molecular properties of 3d transition metal containing systems; (ii) guidance for experimental groups for rational design of macrometallocyclic multinuclear complexes with superi… more
Date: August 2011
Creator: Tekarli, Sammer M.
Item Type: Refine your search to only Thesis or Dissertation
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Accuracy and Efficiency in Computational Chemistry: The Correlation Consistent Composite Approach

Description: One of the central concerns of computational chemistry is that of efficiency (i.e. the development of methodologies which will yield increased accuracy of prediction without requiring additional computational resources – RAM, disk space, computing time). Though the equations of quantum mechanics are known, the solutions to these equations often require a great deal of computing power. This dissertation primarily concerns the theme of improved computational efficiency (i.e. the achievement of g… more
Date: August 2011
Creator: Wilson, Brent R.
Item Type: Refine your search to only Thesis or Dissertation
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Boron Nitride by Atomic Layer Deposition: A Template for Graphene Growth

Description: The growth of single and multilayer BN films on several substrates was investigated. A typical atomic layer deposition (ALD) process was demonstrated on Si(111) substrate with a growth rate of 1.1 Å/cycle which showed good agreement with the literature value and a near stoichiometric B/N ratio. Boron nitride films were also deposited by ALD on Cu poly crystal and Cu(111) single crystal substrates for the first time, and a growth rate of ~1ML/ALD cycle was obtained with a B/N ratio of ~2. The re… more
Date: August 2011
Creator: Zhou, Mi
Item Type: Refine your search to only Thesis or Dissertation
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