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  Partner: UNT College of Arts and Sciences
 Department: Chemistry
 Decade: 2000-2009
 Year: 2007
 Collection: UNT Scholarly Works
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

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

Date: October 6, 2007
Creator: Cundari, Thomas R., 1964-; Grimes, Thomas V. & Gunnoe, T. Brent
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.
Contributing Partner: UNT College of Arts and Sciences
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Date: January 10, 2007
Creator: Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Description: Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Contributing Partner: UNT College of Arts and Sciences
Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients

Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients

Date: April 26, 2007
Creator: Sprunger, Laura M.; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on the characterization of room-temperature ionic liquids by the Abraham model with cation-specific and anion-specific equation coefficients.
Contributing Partner: UNT College of Arts and Sciences
Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model

Characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model

Date: December 21, 2007
Creator: Sprunger, Laura M.; Proctor, Amy; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on the characterization of the sorption of gaseous and organic solutes onto polydimethyl siloxane solid-phase microextraction surfaces using the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
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

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

Date: November 27, 2007
Creator: DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R., 1964-; Gunnoe, T. Brent & Petersen, Jeffrey L.
Description: 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].
Contributing Partner: UNT College of Arts and Sciences
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

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

Date: October 4, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Gunnoe, T. Brent; Cundari, Thomas R., 1964-; Boyle, Paul D. & Petersen, Jeffrey L.
Description: This article discusses a combined experimental and computational study of TpRu{P(pyr)3} (NCMe)Me (pyr = N-pyrrolyl).
Contributing Partner: UNT College of Arts and Sciences
Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors"

Comment on "Systematic Investigation of the Sorption Properties of Polyurethane Foams for Organic Vapors"

Date: August 4, 2007
Creator: Sprunger, Laura M.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article gives a comment to a previous article entitled "Systematic investigation of the sorption properties of polyurethane foams for organic vapors."
Contributing Partner: UNT College of Arts and Sciences
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

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

Date: May 9, 2007
Creator: Foley, Nicholas A.; Lail, Marty; Lee, John P.; Gunnoe, T. Brent; Cundari, Thomas R., 1964- & Petersen, Jeffrey L.
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.
Contributing Partner: UNT College of Arts and Sciences
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

Date: October 3, 2007
Creator: DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: 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.
Contributing Partner: UNT College of Arts and Sciences
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Chloroform and 1,2-dichloroethane Based on the Abraham Model

Date: September 15, 2007
Creator: Mintz, Christina; Burton, Katherine; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in chloroform and 1,2-dichloroethane based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Dimethyl Sulfoxide and Propylene Carbonate Based on the Abraham Model

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Dimethyl Sulfoxide and Propylene Carbonate Based on the Abraham Model

Date: July 2007
Creator: Mintz, Christina; Acree, William E. (William Eugene); Burton, Katherine & Abraham, M. H. (Michael H.)
Description: This article discusses enthalpy of solvation correlations for gaseous solutes dissolved in dimethyl sulfoxide and propylene carbonate based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model

Date: December 15, 2007
Creator: Mintz, Christina; Clark, Michael; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.
Contributing Partner: UNT College of Arts and Sciences
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1

Evidence for 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-
Description: This article discusses strong tantalum-to-boron dative interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1.
Contributing Partner: UNT College of Arts and Sciences
Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines

Experimental Thermochemical Study of 6-Chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines

Access: Use of this item is restricted to the UNT Community.
Date: January 2007
Creator: Gomes, José R. B.; Vieira, Mónica A. A.; Stovall, Dawn M.; Acree, William E. (William Eugene) & Silva, Maria D. M. C. Ribeiro da
Description: Article discussing an experimental thermochemical study of 6-chloro-2,3-dimethylquinoxaline 1,4-dioxide and DFT evaluation of the N-O bond enthalpies in related haloquinoxalines.
Contributing Partner: UNT College of Arts and Sciences
Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Hexagon versus Trimer Formation in In Nanowires on Si(111): Energetics and Quantum Conductance

Date: January 12, 2007
Creator: Stekolnikov, A. A.; Seino, Kaori; Bechstedt, Friedhelm; Calzolari, Arrigo & Buongiorno Nardelli, Marco
Description: Article on hexagon versus trimer formation in In nanowires on Si(111).
Contributing Partner: UNT College of Arts and Sciences
Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene

Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene

Date: January 1, 2007
Creator: Gao, Yide; Alecu, I. M.; Hsieh, P-C; McLeod, A.; McLeod, Chris; Jones, Maxwell et al.
Description: Article on the kinetics and thermochemistry of the addition of atomic chlorine to acetylene.
Contributing Partner: UNT College of Arts and Sciences
Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles

Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles

Date: July 27, 2007
Creator: Sprunger, Laura M.; Acree, William E. (William Eugene) & Abraham, M. H. (Michael H.)
Description: This article discusses linear free energy relationship correlation of the distribution of solutes between water and sodium dodecyl sulfate (SDS) micelles and between gas and SDS micelles.
Contributing Partner: UNT College of Arts and Sciences
Mechanisms of Radical Removal by SO2

Mechanisms of Radical Removal by SO2

Date: January 1, 2007
Creator: Rasmussen, Christian Lund; Glarborg, Peter & Marshall, Paul
Description: Article on mechanisms of radical removal by SO2.
Contributing Partner: UNT College of Arts and Sciences
Metal ion-molecule kinetics at combustion temperatures. The reaction of Ca+ with O2

Metal ion-molecule kinetics at combustion temperatures. The reaction of Ca+ with O2

Date: January 1, 2007
Creator: Cosic, Biljana; Ermoline, Alexandre; Fontijn, A. (Arthur) & Marshall, Paul
Description: Article on metal ion-molecule kinetics at combustion temperatures and the reaction of Ca+ with O2.
Contributing Partner: UNT College of Arts and Sciences
Method of Making Integrated Circuits Using Ruthenium and its Oxides as a Cu Diffusion Barrier

Method of Making Integrated Circuits Using Ruthenium and its Oxides as a Cu Diffusion Barrier

Date: June 20, 2003
Creator: Chyan, Oliver M. R. & Ponnuswamy, Thomas
Description: Patent relating to a method of making integrated circuits using ruthenium and its oxides as a Cu diffusion barrier.
Contributing Partner: UNT College of Arts and Sciences
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Date: October 19, 2007
Creator: Grimes, Thomas V.; Wilson, Angela K.; DeYonker, Nathan J. & Cundari, Thomas R., 1964-
Description: This article discusses performance of the correlation consistent composite approach for transition states.
Contributing Partner: UNT College of Arts and Sciences
Phase Equilibria in High Energy Density PVDF-Based Polymers

Phase Equilibria in High Energy Density PVDF-Based Polymers

Date: July 27, 2007
Creator: Ranjan, Vivek; Yu, Liping; Buongiorno Nardelli, Marco & Bernholc, Jerry
Description: Article on phase equilibria in high energy density PVDF-based polymers.
Contributing Partner: UNT College of Arts and Sciences
Prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model

Prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model

Date: 2007
Creator: Jouyban, Abolghasem & Acree, William E. (William Eugene)
Description: Article on the prediction of drug solubility in ethanol-ethyl acetate mixtures at various temperatures using the Jouyban-Acree model.
Contributing Partner: UNT College of Arts and Sciences
Quantitative Computational Thermochemistry of Transition Metal Species

Quantitative Computational Thermochemistry of Transition Metal Species

Date: May 15, 2007
Creator: DeYonker, Nathan J.; Peterson, Kirk A.; Steyl, Gideon; Wilson, Angela K. & Cundari, Thomas R., 1964-
Description: 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.
Contributing Partner: UNT College of Arts and Sciences
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