UNT College of Arts and Sciences - 119 Matching Results

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Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

This article discusses the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.

Date: June 2, 2009

Creator: Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul

Item Type: Article

open access

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Article on an experimental and computational re-evaluation and the enthalpy of formation of the cyclohexadienyl radical and the C-H bond enthalpy of 1,4-cyclohexadiene.

Date: June 2, 2009

Creator: Gao, Yide; DeYonker, Nathan J.; Garrett, E. Chauncey; Wilson, Angela K.; Cundari, Thomas R., 1964- & Marshall, Paul

Item Type: Article

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-

Item Type: Article

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.

Item Type: Article

open access

Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins

This article discusses experimental and computational studies of Ruthenium(II)-Catalyzed addition of arene C-H bonds to olefins.

Date: September 10, 2004

Creator: Lail, Marty; Bell, Christen M.; Conner, David; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.

Item Type: Article

open access

Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol

Article on experimental and computational studies of the kinetics of the reaction of atomic hydrogen with methanethiol.

Date: April 14, 2015

Creator: Kerr, Katherine E.; Alecu, I. M.; Thompson, Kristopher; Gao, Yide & Marshall, Paul

Item Type: Article

open access

Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.

Date: August 29, 2016

Creator: Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.

Item Type: Article

open access

An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar

Article exploring experiments on hydrogen sulfide oxidation that were conducted in O₂/N₂ at high pressure (30 and 100 bar) under oxidizing and stoichiometric conditions.

Date: November 9, 2016

Creator: Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt; Zou, Chun; Haynes, Brian S.; Marshall, Paul et al.

Item Type: Article

open access

Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Article discussing facile and regioselective C H bond activation of aromatic substrates by an Fe(II) complex involving a spin-forbidden pathway.

Date: unknown

Creator: Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R., 1964- & Sabat, Michal

Item Type: Article

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.

Item Type: Article

open access

Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)

Article discussing four-coordinate Mo(II) as (silox)₂Mo(PMe₃)₂ and its W(IV) Congener (silox)₂HW(ɳ²-CH₂PMe₂)(PMe₃) (silox = ᵗBu₃SiO).

Date: October 21, 2008

Creator: Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-

Item Type: Article

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.

Item Type: Article

open access

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

Article on glyoxal oxidation mechanism and implications for the reactions HCO + O2 and OCHCHO + HO2.

Date: January 22, 2015

Creator: Faßheber, Nancy; Friedrichs, Gernot; Marshall, Paul & Glarborg, Peter

Item Type: Article

open access

Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

This article discusses group-transfer reactions of nickel-carbene and -nitrene complexes with organoazides and nitrous oxide that form new C=N, C=O, and N=N bonds.

Date: August 19, 2009

Creator: Harrold, Nicole D.; Waterman, Rory; Hillhouse, Gregory L. & Cundari, Thomas R., 1964-

Item Type: Article

open access

Halogen Bonds: Benchmarks and Theoretical Analysis

This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.

Date: March 1, 2013

Creator: Kozuch, Sebastian & Martin, Jan M. L.

Item Type: Article

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.

Item Type: Article

open access

Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study

This article discusses intertrimer and intratrimer metallophilic and excimeric bonding.

Date: April 8, 2006

Creator: Grimes, Thomas V.; Omary, Mohammad A.; Dias, H. V. Rasika & Cundari, Thomas R., 1964-

Item Type: Article

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.

Item Type: Article

open access

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)

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-

Item Type: Article

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.

Item Type: Article

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-

Item Type: Article

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

Item Type: Article

open access

Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide

Article discussing a mechanistic study of oxy insertion into nickel carbon bonds with nitrous oxide.

Date: unknown

Creator: Figg, Travis M. & Cundari, Thomas R., 1964-

Item Type: Article

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: February 4, 2013

Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.

Item Type: Article

UNT College of Arts and Sciences - 119 Matching Results

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Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Enthalpy of Formation of the Cyclohexadienyl Radical and the C-H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation

Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1

Evidence for the Net Addition of Arene C-H Bonds across a Ru(II)-Hydroxide Bond

Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C-H Bonds to Olefins

Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol

Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure

An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar

Facile and Regioselective C H Bond Activation of Aromatic Substrates by an Fe (II) Complex Involving a Spin-Forbidden Pathway

Flavin-Catalyzed Insertion of Oxygen into Rhenium-Methyl Bonds

Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)

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

Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2

Group-Transfer Reactions of Nickel-Carbene and -Nitrene Complexes with Organoazides and Nitrous Oxide that Form New C=N, C=O, and N=N Bonds

Halogen Bonds: Benchmarks and Theoretical Analysis

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

Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study

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

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)

A Masked Two-Coordinate Cobalt (I) Complex That Activates C-F Bonds

Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate

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

Mechanistic Study of Oxy Insertion into Nickel Carbon Bonds with Nitrous Oxide

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule