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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).
Date:
May 18, 2005
Creator:
Rosenfeld, Devon C.; Wolczanski, Peter T.; Barakat, Khaldoon A.; Buda, Corneliu & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
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).
Date:
July 12, 2006
Creator:
Ho, Dustin S.; DeYonker, Nathan J.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
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).
Date:
October 19, 2009
Creator:
Tekarli, Sammer M.; Williams, T. Gavin & Cundari, Thomas R., 1964-
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
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
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
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.
Date:
January 21, 2009
Creator:
Kohler, Mark C.; Grimes, Thomas V.; Wang, Xiaoping; Cundari, Thomas R., 1964- & Stockland, Robert A., Jr.
Object Type:
Article
System:
The UNT Digital Library
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
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.
Date:
August 18, 2009
Creator:
Zhou, Xin; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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.
Date:
October 15, 2009
Creator:
Zhang, Xue; Datta, Ayan; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study
Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Date:
January 10, 2007
Creator:
Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Object Type:
Article
System:
The UNT Digital Library
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
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.
Date:
September 27, 2006
Creator:
Goj, Laurel A.; Blue, Elizabeth D.; Delp, Samuel A.; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Pierpont, Aaron W. et al.
Object Type:
Article
System:
The UNT Digital Library
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
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.
Date:
February 18, 2009
Creator:
Kazi, Abul B.; Dias, H. V. Rasika; Tekarli, Sammer M.; Morello, Glenn R. & Cundari, Thomas R., 1964-
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
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
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
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
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
Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂
Book chapter discussing computational studies of the thermochemistry of the atmospheric iodine reservoirs HOI and IONO₂.
Date:
April 26, 2008
Creator:
Marshall, Paul
Object Type:
Book Chapter
System:
The UNT Digital Library
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
Conversions of Ruthenium (III) Alkyl Complexes to Ruthenium (II) through Ru-Calkyl Bond Homolysis
This article discusses conversions of Ruthenium(III) alkyl complexes.
Date:
February 12, 2005
Creator:
Lail, Marty; Gunnoe, T. Brent; Barakat, Khaldoon A. & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
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
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
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