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Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?
This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet Oâ‚‚, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date:
June 14, 2017
Creator:
Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
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)
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
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
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
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
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
Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)
Article discussing the thermodynamic, kinetic, and mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) rearrangements (silox = tBu3SiO; M = Nb, Ta).
Date:
March 10, 2005
Creator:
Hirsekorn, Kurt F.; Veige, Adam S.; Marshak, Michael P.; Koldobskaya, Yelena; Wolczanski, Peter T.; Cundari, Thomas R., 1964- et al.
Object Type:
Article
System:
The UNT Digital Library
Studies of Low-Coordinate Iron Dinitrogen Complexes
This article discusses low-coordinate iron dinitrogen complexes. Understanding the interaction of Nâ‚‚ with iron is relevant to the iron catalyst used in the Haber process and to possible roles of the FeMoco active site of nitrogenase.
Date:
December 31, 2005
Creator:
Smith, Jeremy M.; Sadique, Azwana R.; Cundari, Thomas R., 1964-; Rodgers, Kenton R.; Lukat-Rodgers, Gudrun; Lachicotte, Rene J. et al.
Object Type:
Article
System:
The UNT Digital Library
The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
This article discusses the reactivity patterns of low-coordinate iron-hydride complexes. The authors report a survey of the reactivity of the first isolable iron-hydride complexes with a coordiination number less than 5.
Date:
April 30, 2008
Creator:
Yu, Ying; Sadique, Azwana R.; Smith, Jeremy M.; Dugan, Thomas R.; Cowley, Ryan E.; Brennessel, William W. et al.
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
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
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
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
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
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
Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes
Article discussing principal resonance contributors to high-valent, transition-metal alkylidene complexes.
Date:
July 1991
Creator:
Cundari, Thomas R., 1964- & Gordon, Mark S.
Object Type:
Article
System:
The UNT Digital Library
Self-Assembly-Directed Organization of a Fullerene–Bisporphyrin into Supramolecular Giant Donut Structures for Excited-State Charge Stabilization
This article creates a well-defined architecture for functional materials composed of spontaneously self-assembled electron donor and acceptor entities capable of generating long-lived charge-separated states upon photoillumination and reports the synthesis of a new fullerene–bis-Zn-porphyrin e-bisadduct by tether-directed functionalization of C60 via a multistep synthetic protocol.
Date:
July 14, 2021
Creator:
Caballero, Rubén; Barrejón, Myriam; Cerdá, Jesús; Aragó, Juan; Seetharaman, Sairaman; de la Cruz, Pilar et al.
Object Type:
Article
System:
The UNT Digital Library
Methane Activation by Group IVB Imido Complexes
Article discussing an ab initio study of methane activation by group IVB imido complexes.
Date:
December 1992
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
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
Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes
Article on through-bond interactions in the diradical intermediates formed in the rearrangements of bicyclo[n.m.0]alkatetraenes.
Date:
September 24, 2010
Creator:
Lovitt, Charity Flener; Dong, Hao; Hrovat, David A.; Gleiter, Rolf & Borden, Weston T.
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
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
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
Current Applications of Computational Chemistry in JACS - Molecules, Mechanisms, and Materials
Article discussing molecules, mechanisms, and materials and current applications of computational chemistry in the Journal of the American Chemical Society (JACS).
Date:
September 21, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Experimental Evidence for Heavy-Atom Tunneling in the Ring-Opening of Cyclopropylcarbinyl Radical from Intramolecular 12C/13C Kinetic Isotope Effects
Article on experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.
Date:
August 19, 2010
Creator:
Gonzalez-James, Ollie M.; Zhang, Xue; Datta, Ayan; Hrovat, David A.; Singleton, Daniel A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library