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Calculations Predict a Large Inverse H/D Kinetic Isotope Effect on the Rate of Tunneling in the Ring Opening of Cyclopropylcarbinyl Radical

Description: 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.
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Partner: UNT College of Arts and Sciences
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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

Description: 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.
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Partner: UNT College of Arts and Sciences
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The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

Description: Article discussing research on the butterfly dimer [(ᵗBu₃SiO)Cr]₂(μ-OSiᵗBu₃)₂ and its oxidative cleavage to (ᵗBu₃SiO)₂Cr(=N-N=CPh₂)₂ and (ᵗBu₃SiO)₂Cr=N(2,6-Ph₂-C₆H₃).
Date: January 12, 2006
Creator: Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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Low-Coordinate Chromium Siloxides: The "Box" [Cr(μ-OSitBu3)]4, Distorted Trigonal [(tBu3SiO)3Cr] [Na(benzene)] and [(tBu3SiO)3Cr] [Na(dibenzo-18-c-6)], and Trigonal (tBu3SiO)3Cr

Description: Article discussing low-coordinate chromium siloxides and the "box" [Cr(μ-Cl)(μ-OSiᵗBu₃)]₄, distorted trigonal [(ᵗBu₃SiO)₃Cr][Na(benzene)] and [(ᵗBu₃SiO)₃Cr][Na(dibenzo-18-c-6)], and trigonal (ᵗBu₃SiO)₃Cr.
Date: March 24, 2005
Creator: Sydora, Orson L.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Buda, Corneliu & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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Synthesis of the Five-Coordinate Ruthenium (II) Complexes [(PCP)Ru(CO)(L)][BAr'4] {PCP = 2,6-(CH2PtBu2)2 C6H3, BAr'4 = 3,5-(CF3)2C6H3, L= ɳ1-CICH2CI, ɳ 1-N2, or μ-Cl-Ru(PCP)(CO)}: Reactions with Phenyldiazomethane and Phenylacetylene

Description: Article discussing the synthesis of the five-coordinate ruthenium (II) complexes and reactions with phenyldiazomethane and phenylacetylene.
Date: October 6, 2005
Creator: Zhang, Jubo; Barakat, Khaldoon A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent; Boyle, Paul D.; Petersen, Jeffrey L. et al.
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Partner: UNT College of Arts and Sciences
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Low Coordinate, Monomeric Molybdenum and Tungsten(III) Complexes: Structure, Reactivity and Calculational Studies of (silox)3Mo and (silox)3ML (M = Mo, W; L = PMe3, CO; silox = tBu3SiO)

Description: This article discusses low coordinate, monomeric molybdenum and tungsten(III) complexes.
Date: September 6, 2008
Creator: Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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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

Description: 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.
Date: February 19, 2009
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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Thermodynamics, Kinetics, and Mechanism of (silox)3M(olefin) to (silox)3M(alkylidene) Rearrangements (silox = tBu3SiO; M = Nb, Ta)

Description: 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.
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Partner: UNT College of Arts and Sciences
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Studies of Low-Coordinate Iron Dinitrogen Complexes

Description: 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.
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Partner: UNT College of Arts and Sciences
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The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes

Description: 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.
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Partner: UNT College of Arts and Sciences
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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

Description: 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.
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Partner: UNT College of Arts and Sciences
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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

Description: 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.
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Partner: UNT College of Arts and Sciences
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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

Description: 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
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Partner: UNT College of Arts and Sciences
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Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)Ñ• Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)

Description: Article discussing molybdenum and tungsten structural differences being dependent on ndz2/(n + 1)s mixing and a comparison of (silox)3MX/R (M = Mo, W; silox - tBu3SiO).
Date: July 15, 2008
Creator: Kuiper, David S.; Douthwalte, Richard E.; Mayoi, Ana-Rita; Wolczanski, Peter T.; Lobkovsky, Emil B.; Cundari, Thomas R., 1964- et al.
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Partner: UNT College of Arts and Sciences
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