Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand (open access)

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.
Date: December 1, 2014
Creator: Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R., 1964- & Hillhouse, Gregory L.
Object Type: Article
System: The UNT Digital Library
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry (open access)

Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry

This article uses the relativistic-pseudopotential correlation consistent approach (rp-ccCA) to determine the enthalpy of formation of 24 first row (3d) transition metal compounds.
Date: May 22, 2015
Creator: Manivasagam, Sindhu; Laury, Marie L. & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF (open access)

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).
Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
Object Type: Article
System: The UNT Digital Library

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.
Date: November 7, 2014
Creator: Alecu, I. M. & Marshall, Paul
Object Type: Article
System: The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? (open access)

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date: February 8, 2013
Creator: Martin, Jan M. L.
Object Type: Article
System: The UNT Digital Library
Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes (open access)

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date: June 17, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂ (open access)

Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂

Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
Date: January 11, 2013
Creator: Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.
Object Type: Article
System: The UNT Digital Library
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule (open access)

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.
Date: December 21, 2012
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Object Type: Article
System: The UNT Digital Library
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺ (open access)

A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺

This article studies neodymium monofluoride dictation as a model of the Nd-F bond in NDFₓ.
Date: May 10, 2013
Creator: Schoendorff, George; South, Christopher & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library

Oxidation of Reduced Sulfur Species: Carbon Disulfide

Article on the oxidation of reduced sulfur species and carbon disulfide.
Date: August 4, 2014
Creator: Glarborg, Peter; Halaburt, Birgitte; Marshall, Paul; Guillory, Adrian; Troe, Jürgen; Thellefsen, Morten et al.
Object Type: Article
System: The UNT Digital Library
CO₂ Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis (open access)

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.
Date: February 22, 2012
Creator: Liu, Cong; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Carbon Dioxide Migration Pathways in Proteins (open access)

Carbon Dioxide Migration Pathways in Proteins

Article discussing research on carbon dioxide migration pathways in proteins.
Date: March 4, 2012
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study (open access)

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.
Date: June 5, 2013
Creator: Drummond, Michael L.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes (open access)

Selective Extraction of N₂ from Air by Diarylimine Iron Complexes

This article discusses selective extraction of N₂ from air by diarylimine iron complexes.
Date: January 30, 2013
Creator: Bartholomew, Erika R.; Volpe, Emily C.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex (open access)

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).
Date: May 12, 2011
Creator: Cowley, Ryan E.; Eckert, Nathan A.; Vaddadi, Sridhar; Figg, Travis M.; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type: Article
System: The UNT Digital Library
C-H Functionalization Reactivity of a Nickel-Imide (open access)

C-H Functionalization Reactivity of a Nickel-Imide

This article discusses C-H functionalization reactivity of a Nickel-Imide.
Date: May 22, 2012
Creator: Wiese, Stefan; McAfee, Jason L.; Pahls, Dale R.; McMullin, Claire L.; Cundari, Thomas R., 1964- & Warren, Timothy H.
Object Type: Article
System: The UNT Digital Library
Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)₂(CH₂SiMe₃) (open access)

Variable Pathways for Oxygen Atom Insertion into Metal-Carbon Bonds: The Case of Cp*W(O)₂(CH₂SiMe₃)

Article discussing variable pathways for oxygen atom insertion into metal-carbon bonds and the case of Cp*W(O)2(CH2SiMe3).
Date: December 24, 2012
Creator: Mei, Jiajun; Carsch, Kurtis M.; Freitag, Cody R.; Gunnoe, T. Brent & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity (open access)

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.
Date: December 20, 2011
Creator: Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type: Article
System: The UNT Digital Library
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for  a Methane Complex Intermediate (open access)

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.
Date: January 11, 2013
Creator: Campos, Jesus; Kundu, Sabuj; Pahls, Dale R.; Brookhart, Maurice S.; Carmona, Ernesto & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Reductive Elimination of Alkylamines from Low-Valent, Alkylpalladium(II) Amido Complexes (open access)

Reductive Elimination of Alkylamines from Low-Valent, Alkylpalladium(II) Amido Complexes

This article discusses reductive elimination of alkylamines from low-valent, alkylpalladium(II) amido complexes.
Date: August 30, 2012
Creator: Hanley, Patrick S.; Marquard, Seth L.; Cundari, Thomas R., 1964- & Hartwig, John F.
Object Type: Article
System: The UNT Digital Library
Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds (open access)

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Article discussing flavin-catalyzed insertion of oxygen into rhenium-methyl bonds.
Date: July 24, 2010
Creator: Pouy, Mark J.; Milczek, Erika M.; Figg, Travis M.; Otten, Brooke M.; Prince, Bruce M.; Gunnoe, T. Brent et al.
Object Type: Article
System: The UNT Digital Library
Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes (open access)

Mechanistic Studies of Ethylene Hydrophenylation Catalyzed by Bipyridyl Pt(II) Complexes

This article discusses mechanistic studies of ethylene hydrophenylation catalyzed by bipyridyl Pt(II) complexes.
Date: November 8, 2011
Creator: McKeown, Bradley A.; Gonzalez, Hector Emanuel; Friedfeld, Max R.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Sabat, Michal
Object Type: Article
System: The UNT Digital Library
A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds (open access)

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.
Date: July 19, 2011
Creator: Dugan, Thomas R.; Sun, Xianru; Rybak-Akimova, Elena V.; Olatunji-Ojo, Olayinka; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type: Article
System: The UNT Digital Library
A Two-Coordinate Nickel Imido Complex That Effects C-H Amination (open access)

A Two-Coordinate Nickel Imido Complex That Effects C-H Amination

This article discusses a two-coordinate nickel imido complex that effects C-H amination.
Date: December 22, 2010
Creator: Laskowski, Carl A.; Miller, Alexander J.M.; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library