UNT College of Arts and Sciences - 117 Matching Results
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- 3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
- Article describing research on 3-center-4-electron bonding in [(silox)2Mo=NtBu]2(mu-Hg).
- Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
- 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).
- Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches
- Article on a comparison of density functional theory with single- and multireference correlation consistent composite approaches (ccCA).
- 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
- 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.
- Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph
- Article discussing aromatic C-H activation and catalytic hydrophenylation of ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph.
- Arylpalladium Phosphonate Complexes as Reactive Intermediates in Phosphorus-Carbon Bond Forming Reactions
- Article discussing research on arylpalladium phosphonate complexes as reactive intermediates in phosphorus-carbon bond forming reactions.
- ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
- Article discussing ASPARTATE 458 of human glutathione synthetase.
- Atmospheric chemistry of isopropyl formate and tert-butyl formate
- Article on the atmospheric chemistry of isopropyl formate and tert-butyl formate.
- Bonding and Structure of Copper Nitrenes
- Article discussing research on the bonding and structure of copper nitrenes.
- 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
- Article discussing C H bond activation of methane by Ptᴵᴵ N-Heterocyclic carbene complexes.
- C-H Functionalization Reactivity of a Nickel-Imide
- This article discusses C-H functionalization reactivity of a Nickel-Imide.
- Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4
- Article on a proposed experimental test of the prediction of a triplet ground state for (CO)4.
- Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical
- Article on calculations predicting a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical.
- Calculations Predict That Carbon Tunneling Allows the Degenerate Cope Rearrangement of Semibullvalene to Occur Rapidly at Cryogenic Temperatures
- Article on calculations predicting that carbon tunneling allows the degenerate cope rearrangement of semibullvalene to occur rapidly at cryogenic temperatures.
- Carbon Dioxide Migration Pathways in Proteins
- Article discussing research on carbon dioxide migration pathways in proteins.
- Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand
- In this study, we describe reaction chemistry of the first nickel(II) complexes having a terminally bound imido ligand, (dtbpe)Ni=NR (R = 2,6-ⁱPr₂C₆H₃, 2,3,6-Me₃C₆H₂ (Mes), and Ad) with various small unsaturated molecules.
- Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity
- Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
- Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
- Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
- Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
- Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
- 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
- Article on chemistry surrounding monomeric copper(I) methyl, phenyl, anilido, ethoxide, and phenoxide complexes supported by N-heterocyclic carbene ligands.
- CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
- Article discussing research on CO₂ reduction on transition metal (Fe, Co, Ni, and Cu) surfaces and a comparison with homogeneous catalysis.
- Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
- Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.
- Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study
- Article discussing a computational study of coinage metal-ethylene complexes supported by tris(pyrazolyl)borates.
- 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
- 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].
- 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
- This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
- 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
- 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.
- Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
- 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.
- Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
- This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.
- Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃
- Article on a computational study of the thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃.
- Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis
- This article discusses conversions of Ruthenium(III) alkyl complexes.
- Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
- This article discusses cooperative carbon capture capabilities in metal organic frameworks decorated with amino acid side chains.
- Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
- Article on cooperative effects in the annelation of benzene by multiple etheno groups.
- Cooperativity Between Low-Valent Iron and Potassium Promoters in Dinitrogen Fixation
- Article discussing the cooperativity between low-valent iron and potassium promoters in dinitrogen fixation.
- Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes
- Article discussing preparation and characterization of Ru(II) complexes.
- The correlation-consistent composite approach: Application to the G3/99 test set
- Article discussing research on the correlation consistent composite approach (ccCA) and an application to the G3/99 test set.
- The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
- Article discussing research on the correlation consistent composite approach (ccCA) and an alternative to the Gaussian-n methods.
- Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms
- Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
- Developing indicators of the impact of scholarly communication is a massive technical challenge - but it's also much simpler than that
- Article on developing indicators of the impact of scholarly communication and the technical challenges.
- Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
- This article discusses disproportionation of gold(II) as an atomic ion as well as with chloride and neutral ligands.
- Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
- This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
- Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation
- Article on an experimental and computational re-evaluation and the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.
- Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
- This article discusses strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1.
- Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond
- Article discussing evidence for the net addition of Arene C-H bonds across a Ru(II)-Hydroxide bond.
- Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins
- This article discusses experimental and computational studies of Ruthenium(II)-Catalyzed addition of arene C-H bonds to olefins.
- Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
- Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.
- Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
- Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
- An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
- Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.
- Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway
- Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.
- Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds
- Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
- Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)
- Article discussing four-coordinate Mo(II) as (silox)₂Mo(PMe₃)₂ and its W(IV) Congener (silox)₂HW(ɳ²-CH₂PMe₂)(PMe₃) (silox = ᵗBu₃SiO).