Browsing by Author "Hall, Michael B."
Now showing items 1-20 of 51
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Blanda, Michael T. (Texas A&M University. Libraries, 1989)A family of synthetic host molecules have been prepared, ranging in structural complexity from spiro-annelated monocycles 16 to symmetric bicycles 12 and ditopic tricycles 14. The neutral host molecules contain either two ...
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Guan, Yanfei (2018-07-06)Modern computational chemistry has emerged as a powerful tool for understanding functional molecules including catalysts, materials, and pharmaceuticals. Such theoretical studies can inform the rational design of new ...
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Pell, Christopher James (2017-08-16)Due to the utility of organoboron reagents in the synthesis of pharmaceuticals and other industrially relevant compounds, the transition metal-catalyzed C-H borylation of organic molecules has become a very popular area ...
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Lin, Chiu-Hsun (Texas A&M University. Libraries, 1987)The results of this research indicate that [M⁺O⁻] centers (M = Group IA ions) in Group IA/Group IIA oxides are responsible for the catalytic production of CH₃[superscript dot] radicals from CH₄ through hydrogen atom ...
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Diebold, Michael Patrick (Texas A&M University. Libraries, 1987)A new entry into the area of low valent niobium and tantalum complexes containing metal-metal bonds is described. M₂X₆(μ-THT)(THF)₂ complexes, where M = Nb or Ta, X = Cl or Br and THT = tetrahydrothiophene, are conveniently ...
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Brothers, Scott Michael (2012-02-14)Sophisticated catalytically active sites of metalloenzymes provide inspiration to synthetic chemists, as the metal coordination environments are often atypical to those found on the chemist's benchtop. Furthermore, ...
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Golab, Joseph Thomas (Texas A&M University. Libraries, 1986)We develop and review complete second-order Newton-Raphson type multiconfigurational self-consistent field (MCSCF) iterative procedures based on unitary exponential operators. We discuss characteristics that an MCSCF ...
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Singleton, Michael Lee (2012-02-14)The unique active site of [FeFe]-hydrogenase has inspired over 300 small molecule models derived from the classical organometallic complex, (μ-SRS-)[Fe(CO)3]2. However, no model complex has yet reproduced the hydrogen ...
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Mahar, Martin Cajeta (Texas A&M University. Libraries, 1983)The electron deformation density of Li(,2)BeF(,4) was investigated with respect to a description of purely covalent bonding. X-ray diffraction data was collected from a single Li(,2)BeF(,4) crystal in the range 0.0 sin ...
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Carey, Ralph (2012-07-16)Electron scattering cross sections have been computed for pyridine and pyrimidine using the static-exchange approximation with model potential to account for dynamic electron correlation. To obtain well-converged orbitals, ...
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Song, Jun (Texas A&M University. Libraries, 1992)Ab initio molecular orbital techniques are utilized to investigate the electronic structure and reaction mechanism of transition metal complexes. Our calculations at the levels of the restricted Hartree-Fock (RHF) and ...
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Villagran Martinez, Dino (Texas A&M University, 2007-04-25)This dissertation investigates three topics in the field of multiple-bonded metal chemistry. The first topic concerns the synthetic and theoretical considerations of ditungsten formamidinates and guanidinates compounds. ...
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Tye, Jesse Wayne (2009-05-15)This dissertation describes computational and experimental studies of synthetic complexes that model the active site of the iron-iron hydrogenase [FeFe]H2ase enzyme. Simple dinuclear iron dithiolate complexes act as ...
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Press, Loren Paul (2016-08-04)Over the last century, transition metal-catalyzed C-H functionalization has emerged as one of the most important topics in synthetic chemistry. One type of C-H functionalization, known as C-H borylation, generates organoboron ...
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Bauch, Christopher Garland (Texas A&M University. Libraries, 1987)The anionic group 6 alkyl and aryl complexes cis-RM(CO)₄L⁻ (where M = W or Cr; R = Me, Et, or Ph; L = CO, P(OMe)₃, or PMe₃) have been shown to perform insertion of CO₂, CO, and SO₂ into the metal-alkyl (-aryl) bond. The ...
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Samanta, Kousik (2010-07-14)We present a complex multicon figurational self-consistent field (CMCSCF)- based approach to investigate electron{atom/molecule scattering resonances. A modifi ed second quantization algebra adapted for biorthogonal spin ...
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Frianeza, Teresita Naila de la Cueva (Texas A&M University. Libraries, 1980)[alpha]-Titanium phosphate, Ti(HPO4)2 * H2O, has layered structure isomorphous with [alpha]-zirconium phosphate, Zr(HPO4)2 * H2O. Thus, solid solutions of the two compounds were prepared and their properties correlated ...
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Mejia Rodriguez, Ma. del Rosario (Texas A&M University, 2005-11-01)The synthesis of diiron thiolate complexes was carried out using two ligands that were expected to furnish improved catalytic activity, solubility in water, and stability to the metal complexes. The water-soluble phosphine ...
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Choi, Wonsook (2009-05-15)Studies concerning the formation of industrially useful polycarbonates are the focus of this dissertation. Of particular importance is the biodegradable polymer, poly(trimethylene carbonate) which has a wide range of medical ...
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Phelps, Andrea Lee (Texas A&M University, 2005-11-01)Studies concerning two different copolymerization processes are detailed in this dissertation: propylene oxide/CO2 coupling to afford poly(propylene carbonate) and Nbutylaziridine/ CO coupling to afford poly-??-butylalanoid. ...