Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes (open access)

Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes

This article discusses three-coordinate Au(I) phosphine complexes.
Date: November 4, 2003
Creator: Barakat, Khaldoon A.; Cundari, Thomas R., 1964- & Omary, Mohammad A.
Object Type: Article
System: The UNT Digital Library
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects (open access)

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.
Date: July 13, 2006
Creator: Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Rabaâ, Hassan & Omary, Mohammad A.
Object Type: Article
System: The UNT Digital Library
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1 (open access)

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.
Date: January 24, 2007
Creator: Bonanno, Jeffrey B.; Henry, Thomas P.; Wolczanski, Peter T.; Pierpont, Aaron W. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands (open access)

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.
Date: December 19, 2009
Creator: Boyer, Julie L.; Cundari, Thomas R., 1964-; DeYonker, Nathan J.; Rauchfuss, Thomas B. & Wilson, Scott R.
Object Type: Article
System: The UNT Digital Library
Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C) (open access)

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).
Date: April 27, 2004
Creator: Conner, David; Jayaprakash, K. N.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
Object Type: Article
System: The UNT Digital Library
Bonding and Structure of Copper Nitrenes (open access)

Bonding and Structure of Copper Nitrenes

Article discussing research on the bonding and structure of copper nitrenes.
Date: October 4, 2008
Creator: Cundari, Thomas R., 1964- & Dinescu, Adriana
Object Type: Article
System: The UNT Digital Library
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 (open access)

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.
Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
Object Type: Article
System: The UNT Digital Library
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation (open access)

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.
Date: September 5, 2008
Creator: Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
Object Type: Article
System: The UNT Digital Library
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution (open access)

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.
Date: March 8, 2000
Creator: Cundari, Thomas R., 1964-; Kurtz, Henry A. & Zhou, Tie
Object Type: Article
System: The UNT Digital Library
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods (open access)

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.
Date: March 17, 2006
Creator: DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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].
Date: November 27, 2007
Creator: DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
The correlation-consistent composite approach: Application to the G3/99 test set (open access)

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.
Date: September 13, 2006
Creator: DeYonker, Nathan J.; Grimes, Thomas V.; Yockel, Scott; Dinescu, Adriana; Mintz, Benjamin; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach (open access)

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.
Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Quantitative Computational Thermochemistry of Transition Metal Species (open access)

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.
Date: May 15, 2007
Creator: DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent (open access)

Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent

This article discusses oxygen atom transfer energetics.
Date: February 23, 2006
Creator: Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds (open access)

Cobalt-Dinitrogen Complexes with Weakened N-N Bonds

Article discussing research on cobalt-dinitrogen complexes with weakened N-N bonds.
Date: June 19, 2009
Creator: Ding, Keying; Pierpont, Aaron W.; Brennessel, William W.; Lukat-Rodgers, Gudrun; Rodgers, Kenton R.; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Toward Greener Carbon Capture Technologies: A Pharmacophore-Based Approach to Predict CO₂ Binding Sites in Proteins (open access)

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.
Date: December 4, 2009
Creator: Drummond, Michael L.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes (open access)

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.
Date: October 5, 2005
Creator: Eckert, Nathan A.; Dinescu, Adriana; Cundari, Thomas R., 1964- & Holland, Patrick L.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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.
Date: September 15, 2006
Creator: Feng, Yuee; Gunnoe, T. Brent; Grimes, Thomas V. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond (open access)

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.
Date: September 27, 2005
Creator: Feng, Yuee; Lail, Marty; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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.
Date: May 24, 2006
Creator: Feng, Yuee; Lail, Marty; Foley, Nicholas A.; Gunnoe, T. Brent; Barakat, Khaldoon A.; Cundari, Thomas R., 1964- et al.
Object Type: Article
System: The UNT Digital Library
Aromatic C-H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt} (NCMe)Ph (open access)

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.
Date: June 5, 2008
Creator: Foley, Nicholas A.; Ke, Zhuofeng; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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).
Date: October 4, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library
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 (open access)

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.
Date: May 9, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Lee, John P.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
Object Type: Article
System: The UNT Digital Library