Latest content added for UNT Digital Library Searchhttps://digital2.library.unt.edu/search/?t=fulltext&fq=str_degree_department%3ACenter+for+Advanced+Scientific+Computing+and+Modeling&display=list&sort=date_a2015-03-17T10:38:56-05:00UNT LibrariesThis is a custom feed for searching UNT Digital Library SearchC H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time2013-09-13T14:58:57-05:00https://digital.library.unt.edu/ark:/67531/metadc181679/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc181679/"><img alt="C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time" title="C H Bond Activation of Methane by Ptᴵᴵ N-Heterocyclic Carbene Complexes: The Importance of Having the Ligands in the Right Place at the Right Time" src="https://digital.library.unt.edu/ark:/67531/metadc181679/thumbnail/"/></a></p><p>Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.</p>Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway2013-09-13T14:58:57-05:00https://digital.library.unt.edu/ark:/67531/metadc181681/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc181681/"><img alt="Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway" title="Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway" src="https://digital.library.unt.edu/ark:/67531/metadc181681/thumbnail/"/></a></p><p>Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.</p>Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide2013-09-13T14:58:57-05:00https://digital.library.unt.edu/ark:/67531/metadc181680/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc181680/"><img alt="Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide" title="Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide" src="https://digital.library.unt.edu/ark:/67531/metadc181680/thumbnail/"/></a></p><p>Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.</p>Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production2013-09-13T14:58:57-05:00https://digital.library.unt.edu/ark:/67531/metadc181683/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc181683/"><img alt="Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production" title="Platinum(II)-Catalyzed Ethylene Hydrophenylation: Switching Selectivity between Alkyl- and Vinylbenzene Production" src="https://digital.library.unt.edu/ark:/67531/metadc181683/thumbnail/"/></a></p><p>Article discussing platinum(II)-catalyzed ethylene hydrophenylation and the influence of dipyridyl chelate ring size on catalyst activity and longevity.</p>Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center2013-09-13T14:58:57-05:00https://digital.library.unt.edu/ark:/67531/metadc181682/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc181682/"><img alt="Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center" title="Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center" src="https://digital.library.unt.edu/ark:/67531/metadc181682/thumbnail/"/></a></p><p>Article discussing the use of [SbF₆]⁻ to isolate cationic copper and silver adducts with more than one ethylene on the metal center.</p>Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds2012-10-09T10:02:29-05:00https://digital.library.unt.edu/ark:/67531/metadc107803/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc107803/"><img alt="Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds" title="Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds" src="https://digital.library.unt.edu/ark:/67531/metadc107803/thumbnail/"/></a></p><p>This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.</p>Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods2012-10-09T10:02:29-05:00https://digital.library.unt.edu/ark:/67531/metadc107804/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc107804/"><img alt="Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods" title="Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods" src="https://digital.library.unt.edu/ark:/67531/metadc107804/thumbnail/"/></a></p><p>This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.</p>Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects2012-10-09T10:02:29-05:00https://digital.library.unt.edu/ark:/67531/metadc107805/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc107805/"><img alt="Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects" title="Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects" src="https://digital.library.unt.edu/ark:/67531/metadc107805/thumbnail/"/></a></p><p>Article discussing modeling nonlinear optical properties of transition metal complexes and the basis set, effective core potential, and geometry effects.</p>Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution2012-10-09T10:02:29-05:00https://digital.library.unt.edu/ark:/67531/metadc107806/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc107806/"><img alt="Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution" title="Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution" src="https://digital.library.unt.edu/ark:/67531/metadc107806/thumbnail/"/></a></p><p>This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.</p>Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77134/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77134/"><img alt="Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes" title="Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes" src="https://digital.library.unt.edu/ark:/67531/metadc77134/thumbnail/"/></a></p><p>This article discusses three-coordinate Au(I) phosphine complexes.</p>Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77183/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77183/"><img alt="Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)" title="Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)" src="https://digital.library.unt.edu/ark:/67531/metadc77183/thumbnail/"/></a></p><p>Article discussing the synthesis and reactivity of a coordinatively unsaturated Ruthenium(II) parent amido complex and studies of X-H activation (X = H or C).</p>Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77180/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77180/"><img alt="Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins" title="Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins" src="https://digital.library.unt.edu/ark:/67531/metadc77180/thumbnail/"/></a></p><p>This article discusses experimental and computational studies of Ruthenium(II)-Catalyzed addition of arene C-H bonds to olefins.</p>Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77181/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77181/"><img alt="Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies" title="Reversible Beta-Hydrogen Elimination of Three-Coordinate Iron(II) Alkyl Complexes: Mechanistic and Thermodynamic Studies" src="https://digital.library.unt.edu/ark:/67531/metadc77181/thumbnail/"/></a></p><p>Article discussing mechanistic and thermodynamic studies and reversible beta-hydrogen elimination of three-coordinate iron(II) alkyl complexes.</p>Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77182/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77182/"><img alt="Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation" title="Reactions of TpRu(CO) (NCMe) (Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C-H Activation" src="https://digital.library.unt.edu/ark:/67531/metadc77182/thumbnail/"/></a></p><p>Article discussing reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with heteroaromatic substrates and stoichiometric and catalytic C-H activation.</p>Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77179/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77179/"><img alt="Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis" title="Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis" src="https://digital.library.unt.edu/ark:/67531/metadc77179/thumbnail/"/></a></p><p>This article discusses conversions of Ruthenium(III) alkyl complexes.</p>Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77135/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77135/"><img alt="Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)" title="Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)" src="https://digital.library.unt.edu/ark:/67531/metadc77135/thumbnail/"/></a></p><p>Article discussing the thermodynamic, kinetic, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta).</p>3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77136/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77136/"><img alt="3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate" title="3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate" src="https://digital.library.unt.edu/ark:/67531/metadc77136/thumbnail/"/></a></p><p>Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).</p>Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base Character of Trinuclear Pyrazolato Coinage Metal Complexes2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77126/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77126/"><img alt="Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base Character of Trinuclear Pyrazolato Coinage Metal Complexes" title="Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base Character of Trinuclear Pyrazolato Coinage Metal Complexes" src="https://digital.library.unt.edu/ark:/67531/metadc77126/thumbnail/"/></a></p><p>This article discusses the metal effect on the supramolecular structure, photophysics, and acid-base character of trinuclear pyrazolato coinage metal complexes.</p>Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77184/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77184/"><img alt="Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study" title="Ruthenium(II)-Mediated Carbon-Carbon Bond Formation between Acetonitrile and Pyrrole: Combined Experimental and Computational Study" src="https://digital.library.unt.edu/ark:/67531/metadc77184/thumbnail/"/></a></p><p>This article discusses ruthenium(II)-mediated carbon-carbon bond formation between acetonitrile and pyrrole.</p>Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77138/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77138/"><img alt="Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond" title="Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond" src="https://digital.library.unt.edu/ark:/67531/metadc77138/thumbnail/"/></a></p><p>Article discussing evidence for the net addition of Arene C-H bonds across a Ru(II)-Hydroxide bond.</p>A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77127/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77127/"><img alt="A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes" title="A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes" src="https://digital.library.unt.edu/ark:/67531/metadc77127/thumbnail/"/></a></p><p>This article discusses a T-shaped three-coordinate nickel(l) carbonyl complex and the geometric preferences of three-coordinate d9 complexes.</p>Studies of Low-Coordinate Iron Dinitrogen Complexes2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77137/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77137/"><img alt="Studies of Low-Coordinate Iron Dinitrogen Complexes" title="Studies of Low-Coordinate Iron Dinitrogen Complexes" src="https://digital.library.unt.edu/ark:/67531/metadc77137/thumbnail/"/></a></p><p>This article discusses low-coordinate iron dinitrogen complexes. Understanding the interaction of N₂ with iron is relevant to the iron catalyst used in the Haber process and to possible roles of the FeMoco active site of nitrogenase.</p>Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77185/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77185/"><img alt="Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions" title="Reactions of a Ru(II) Phenyl Complex with Substrates that Possess C-N or C-O Multiple Bonds: C-C Bond Formation, N-H Bond Cleavage, and Decarbonylation Reactions" src="https://digital.library.unt.edu/ark:/67531/metadc77185/thumbnail/"/></a></p><p>Article on the reactions of an Ru(II) phenyl complex with substrates that possess C-N or C-O multiple bonds and C-C bond formation, N-H bond cleavage, and decarbonylation reactions.</p>Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77147/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77147/"><img alt="Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent" title="Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent" src="https://digital.library.unt.edu/ark:/67531/metadc77147/thumbnail/"/></a></p><p>This article discusses oxygen atom transfer energetics.</p>The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods2012-02-13T14:23:11-06:00https://digital.library.unt.edu/ark:/67531/metadc75421/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc75421/"><img alt="The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods" title="The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods" src="https://digital.library.unt.edu/ark:/67531/metadc75421/thumbnail/"/></a></p><p>Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.</p>Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77171/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77171/"><img alt="Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study" title="Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study" src="https://digital.library.unt.edu/ark:/67531/metadc77171/thumbnail/"/></a></p><p>This article discusses intertrimer and intratrimer metallophilic and excimeric bonding.</p>Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77139/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77139/"><img alt="Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes" title="Hydrogen-Deuerium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes" src="https://digital.library.unt.edu/ark:/67531/metadc77139/thumbnail/"/></a></p><p>This article discusses evidence for metal-mediated processes.</p>Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77173/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77173/"><img alt="Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)" title="Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)" src="https://digital.library.unt.edu/ark:/67531/metadc77173/thumbnail/"/></a></p><p>Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).</p>Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77172/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77172/"><img alt="Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects" title="Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects" src="https://digital.library.unt.edu/ark:/67531/metadc77172/thumbnail/"/></a></p><p>This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.</p>Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77186/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77186/"><img alt="Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes" title="Single-Electron Oxidation of Monomeric Copper(I) Alkyl Complexes: Evidence for Reductive Elimination through Biomolecular Formation of Alkanes" src="https://digital.library.unt.edu/ark:/67531/metadc77186/thumbnail/"/></a></p><p>This article discusses single-electron oxidation of monomeric copper(I) alkyl complexes.</p>The correlation-consistent composite approach: Application to the G3/99 test set2012-02-13T14:23:11-06:00https://digital.library.unt.edu/ark:/67531/metadc75420/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc75420/"><img alt="The correlation-consistent composite approach: Application to the G3/99 test set" title="The correlation-consistent composite approach: Application to the G3/99 test set" src="https://digital.library.unt.edu/ark:/67531/metadc75420/thumbnail/"/></a></p><p>Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.</p>Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77187/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77187/"><img alt="Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds" title="Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon-Hydrogen Bonds" src="https://digital.library.unt.edu/ark:/67531/metadc77187/thumbnail/"/></a></p><p>This article discusses octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate.</p>Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77128/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77128/"><img alt="Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems" title="Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems" src="https://digital.library.unt.edu/ark:/67531/metadc77128/thumbnail/"/></a></p><p>Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.</p>Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77188/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77188/"><img alt="Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study" title="Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study" src="https://digital.library.unt.edu/ark:/67531/metadc77188/thumbnail/"/></a></p><p>Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.</p>Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)12012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77129/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77129/"><img alt="Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1" title="Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1" src="https://digital.library.unt.edu/ark:/67531/metadc77129/thumbnail/"/></a></p><p>This article discusses strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1.</p>Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions2015-02-06T09:38:11-06:00https://digital.library.unt.edu/ark:/67531/metadc499072/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc499072/"><img alt="Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions" title="Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions" src="https://digital.library.unt.edu/ark:/67531/metadc499072/thumbnail/"/></a></p><p>Article on reactions of SO₃ with the O/H radical pool under combustion conditions.</p>Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77140/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77140/"><img alt="Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene" title="Comparative Reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3): Impact of Ancillary Ligand L on Activation of Carbon-Hydrogen Bonds Including Catalytic Hydroarylation and Hydrovinylation/Oligomerization of Ethylene" src="https://digital.library.unt.edu/ark:/67531/metadc77140/thumbnail/"/></a></p><p>Article discussing research on the comparative reactivity of TpRu(L)(NCMe)Ph (L = CO or PMe3) and the impact of ancillary ligand L on activation of carbon-hydrogen bonds including catalytic hydroarylation and hyrdovinylation/oligomerization of ethylene.</p>Quantitative Computational Thermochemistry of Transition Metal Species2012-10-09T10:02:29-05:00https://digital.library.unt.edu/ark:/67531/metadc107799/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc107799/"><img alt="Quantitative Computational Thermochemistry of Transition Metal Species" title="Quantitative Computational Thermochemistry of Transition Metal Species" src="https://digital.library.unt.edu/ark:/67531/metadc107799/thumbnail/"/></a></p><p>This article discusses quantitative computational thermochemistry of transition metal species. The correlation consistent Composite Approach (ccCA), which has been shown to achieve chemical accuracy (±1 kcal mol⁻¹) for a large benchmark set of main group and s-block metal compounds, is used to compute enthalpies of formation for a set of 17 3d transition metal species.</p>Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77174/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77174/"><img alt="Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach" title="Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach" src="https://digital.library.unt.edu/ark:/67531/metadc77174/thumbnail/"/></a></p><p>Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.</p>Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77189/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77189/"><img alt="Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins" title="Combined Experimental and Computational Study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl): Inter- and Intramolecular Activation of C-H Bonds and the Impact of Sterics on Catalytic Hydroarylation of Olefins" src="https://digital.library.unt.edu/ark:/67531/metadc77189/thumbnail/"/></a></p><p>This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).</p>Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77141/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77141/"><img alt="Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study" title="Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study" src="https://digital.library.unt.edu/ark:/67531/metadc77141/thumbnail/"/></a></p><p>Article discussing a computational study on the activation of carbon-hydrogen bonds via 1,2-addition across M-X (X = OH or NH2) bonds of d6 transition metals as a potential key step in hydrocarbon functionalization.</p>Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77196/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77196/"><img alt="Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory" title="Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory" src="https://digital.library.unt.edu/ark:/67531/metadc77196/thumbnail/"/></a></p><p>This article discusses performance of the correlation consistent composite approach for transition states.</p>Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies2012-04-23T10:02:31-05:00https://digital.library.unt.edu/ark:/67531/metadc83332/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc83332/"><img alt="Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies" title="Combined Experimental and Computational Studies on the Nature of Aromatic C-H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies" src="https://digital.library.unt.edu/ark:/67531/metadc83332/thumbnail/"/></a></p><p>Article discussing combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes of the type TpRu(L)(NCMe)R [Tp = hydridotris(pyrazolyl)borate; R = alkyl or aryl; L = CO or PMe3].</p>Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity2012-04-23T10:02:31-05:00https://digital.library.unt.edu/ark:/67531/metadc83330/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc83330/"><img alt="Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity" title="Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity" src="https://digital.library.unt.edu/ark:/67531/metadc83330/thumbnail/"/></a></p><p>This article discusses the rational design of macrometallocyclic trinuclear complexes with superior π-acidity and π-basicity.</p>Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77142/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77142/"><img alt="Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity" title="Olefin Substitution in (silox)3M(olefin) (silox = tBu3SiO; M = Nb, Ta): The Role of Density of States in Second vs Third Row Transition Metal Reactivity" src="https://digital.library.unt.edu/ark:/67531/metadc77142/thumbnail/"/></a></p><p>This article discusses the role of density of states in second vs third row transition metal reactivity.</p>Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂2015-03-17T10:38:56-05:00https://digital.library.unt.edu/ark:/67531/metadc501413/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc501413/"><img alt="Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂" title="Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂" src="https://digital.library.unt.edu/ark:/67531/metadc501413/thumbnail/"/></a></p><p>Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.</p>The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77143/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77143/"><img alt="The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes" title="The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes" src="https://digital.library.unt.edu/ark:/67531/metadc77143/thumbnail/"/></a></p><p>This article discusses the reactivity patterns of low-coordinate iron-hydride complexes. The authors report a survey of the reactivity of the first isolable iron-hydride complexes with a coordiination number less than 5.</p>Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph2012-03-09T14:17:36-06:00https://digital.library.unt.edu/ark:/67531/metadc77190/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77190/"><img alt="Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph" title="Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph" src="https://digital.library.unt.edu/ark:/67531/metadc77190/thumbnail/"/></a></p><p>Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.</p>Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77130/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77130/"><img alt="Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)" title="Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)" src="https://digital.library.unt.edu/ark:/67531/metadc77130/thumbnail/"/></a></p><p>Article discussing molybdenum and tungsten structural differences being dependent on ndz2/(n + 1)s mixing and a comparison of (silox)3MX/R (M = Mo, W; silox - tBu3SiO).</p>Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation2012-03-02T11:47:25-06:00https://digital.library.unt.edu/ark:/67531/metadc77145/<p><a href="https://digital.library.unt.edu/ark:/67531/metadc77145/"><img alt="Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation" title="Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation" src="https://digital.library.unt.edu/ark:/67531/metadc77145/thumbnail/"/></a></p><p>Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.</p>