UNT Scholarly Works - 119 Matching Results
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- 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.
- Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
- Article on cooperative effects in the annelation of benzene by multiple etheno groups.
- Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes
- This article discusses three-coordinate Au(I) phosphine complexes.
- 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.
- Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
- This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
- 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.
- Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
- Article discussing the redox activation of alkene ligands in platinum complexes with non-innocent ligands.
- ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
- Article discussing ASPARTATE 458 of human glutathione synthetase.
- Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
- Article on the mechanism of hydrogenolysis of an iridium methyl bond and evidence for a methane complex intermediate.
- Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
- Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
- Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)
- 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).
- Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
- Article discussing three-coordinate terminal imidoiron(III) complexes and the structure, spectroscopy, and the mechanism of formation.
- Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
- This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).
- [Review] Computational Inorganic and Bioinorganic Chemistry
- This article reviews the book "Computational Inorganic and Bioinorganic Chemistry," edited by Edward I. Solomon, Robert A. Scott, and R. Bruce King.
- Bonding and Structure of Copper Nitrenes
- Article discussing research on the bonding and structure of copper nitrenes.
- Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds
- This article discusses the theoretical estimation of vibrational frequencies involving transition metal compounds.
- Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF
- This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
- 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.
- 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.
- 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.
- Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
- Article discussing modeling nonlinear optical properties of transition metal complexes and the basis set, effective core potential, and geometry effects.
- Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods
- This article discusses molecular modeling of vanadium-oxo complexes and a comparison of quantum and classical methods.
- 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.
- 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].
- 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.
- 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.
- Quantitative Computational Thermochemistry of Transition Metal Species
- 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.
- The Role of the Glycine Triad in Human Glutathione Synthetase
- Article discussing the role of the glycine triad in human glutathione synthetase.
- Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent
- This article discusses oxygen atom transfer energetics.
- Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
- Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.
- 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.
- Carbon Dioxide Migration Pathways in Proteins
- Article discussing research on carbon dioxide migration pathways in proteins.
- Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins
- This article describes the extraction of three-dimensional functional group patterns responsible for binding CO₂ from the few protein-CO₂ complexes that have been characterized by X-ray crystallography.
- A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds
- This article discusses a masked two-coordinate cobalt(I) complex that activates C-F bonds.
- A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes
- This article discusses a T-shaped three-coordinate nickel(l) carbonyl complex and the geometric preferences of three-coordinate d9 complexes.
- Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
- Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.
- 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
- This article discusses octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate.
- 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.
- 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
- This article discusses evidence for metal-mediated processes.
- Use of [SbF₆]⁻ to Isolate Cationic Copper and Silver Adducts with More than One Ethylene on the Metal Center
- Article discussing the use of [SbF₆]⁻ to isolate cationic copper and silver adducts with more than one ethylene on the metal center.
- Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide
- Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.
- 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.
- 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.
- The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
- This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
- 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.
- 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.
- Synthetic Approaches to (smif)₂Ti (smif=1,3-di-(2-pyridyl)-2-azaallyl) Reveal Redox Non-Innocence and C-C Bond-Formation
- Article discussing synthetic approaches to (smif)₂Ti(smif=1,3-di-(2-pyridyl)-2-azallyl) revealing redox non-innocence and C-C bond-formation.
- Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
- Article discussing unusual electronic features and reactivity of the dipyridylazaallyl ligand and characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N and [(TMS)2NFe] 2(smif)2.
- 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.