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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date:
June 17, 2011
Creator:
Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
This article discusses a mechanistic study of hydrogen atom transfer by an isolable iron (III) imido complex, LᴹᵉFeNAd (Lᴹᵉ = bulky β-diketiminate ligand, 2,4-bis(2,6-diisopropylphenylimido)pentyl; Ad = 1-adamantyl).
Date:
May 12, 2011
Creator:
Cowley, Ryan E.; Eckert, Nathan A.; Vaddadi, Sridhar; Figg, Travis M.; Cundari, Thomas R., 1964- & Holland, Patrick L.
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
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
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
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
An experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide
Article on an experimental and computational study of the reaction of ground-state sulfur atoms with carbon disulfide.
Date:
October 12, 2011
Creator:
Gao, Yide & Marshall, Paul
Object Type:
Article
System:
The UNT Digital Library
Prediction of Partition Coefficients of Organic Compounds in Ionic Liquids Using a Temperature-Dependent Linear Solvation Energy Relationship with Parameters Calculated through a Group Contribution Method
This article discusses the prediction of partition coefficients of organic compounds in ionic liquids.
Date:
August 22, 2011
Creator:
Mutelet, Fabrice; Ortega-Villa, Virginia; Moïse, Jean-Charles; Jaubert, Jean-Noël & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Partition Coefficients of Organic Compounds in Four New Tetraalkylammonium Bis(trifluoromethylsulfonyl)imide Ionic Liquids Using Inverse Gas Chromatography
This article discusses partition coefficients of organic compounds in four new tetraalkylammonium bis(trifluoromethylsulfonyl)imide ionic liquids using inverse gas chromatography.
Date:
August 18, 2011
Creator:
Acree, William E. (William Eugene); Baker, Gary A.; Mutelet, Fabrice & Moïse, Jean-Charles
Object Type:
Article
System:
The UNT Digital Library
Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids
Article on activity coefficients at infinite dilution of organic compounds in four new imidazolium-based ionic liquids.
Date:
June 2, 2011
Creator:
Moïse, Jean-Charles; Mutelet, Fabrice; Jaubert, Jean-Noël; Grubbs, Laura M.; Acree, William E. (William Eugene) & Baker, Gary A.
Object Type:
Article
System:
The UNT Digital Library
Solubility of Anthracene and Phenanthrene in Ethanol + 2,2,4-Trimethylpentane Mixtures at Different Temperatures
This article discusses the solubility of anthracene and phenanthrene in ethanol + 2,2,4-trimethylpentane mixtures at different temperatures.
Date:
March 10, 2011
Creator:
Shayanfar, Ali; Eghrary, Shadi H.; Sardari, Faroukh; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
Solubility of Phenothiazine in Water, Ethanol, and Propylene Glycol at (298.2 to 338.2) K and Their Binary and Ternary Mixtures at 298.2 K
Article on the solubility of phenothiazine in water, ethanol, and propylene glycol at (298.2 to 338.2) K and their binary and ternary mixtures at 298.2 K.
Date:
June 2, 2011
Creator:
Ahmadian, Somaieh; Panahi-Azar, Vahid; Fakhree, Mohammad Amin Abolghassemi; Acree, William E. (William Eugene) & Jouyban, Abolghasem
Object Type:
Article
System:
The UNT Digital Library
Selection of Ionic Liquid Solvents for Chemical Separations Based on the Abraham Model
Book chapter on the selection of ionic liquid solvents for chemical separations based on the Abraham model.
Date:
February 21, 2011
Creator:
Acree, William E. (William Eugene); Grubbs, Laura M. & Abraham, M. H. (Michael H.)
Object Type:
Book Chapter
System:
The UNT Digital Library
The Synergy Between Qualitative Theory, Quantitative Calculations, and Direct Experiments in Understanding, Calculating, and Measuring the Energy Differences Between the Lowest Singlet and Triplet States of Organic Diradicals
Article discussing the synergy between qualitative theory, quantitative calculations, and direct experiments in understanding, calculating, and measuring the energy differences between the lowest singlet and triplet states of organic diradicals.
Date:
April 18, 2012
Creator:
Lineberger, W. Carl & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Effects of Geminal Methyl Groups on the Tunnelling Rates in the Ring Opening of Cyclopropylcarbinyl Radical at Cryogenic Temperature
Article on the effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature.
Date:
2011
Creator:
Zhang, Xue; Hrovat, David A.; Datta, Ayan & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Predicted thermochemistry and unimolecular kinetics of nitrous sulfide
Article on predicted thermochemistry and unimolecular kinetics of nitrous sulfide.
Date:
September 1, 2011
Creator:
Marshall, Paul; Gao, Yide & Glarborg, Peter
Object Type:
Article
System:
The UNT Digital Library
Photoelectron Spectroscopic Study of the Oxyallyl Diradical
Article on a photoelectron spectroscopic study of the oxyallyl diradical.
Date:
February 16, 2011
Creator:
Ichino, Takatoshi; Villano, Stephanie M.; Gianola, Adam J.; Goebbert, Daniel J.; Velarde, Luis; Sanov, Andrei et al.
Object Type:
Article
System:
The UNT Digital Library
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Article discussing modeling the deposition of metal atoms on a p-Type organometallic conductor and implications for stability and electron transfer.
Date:
March 10, 2011
Creator:
Chilukuri, Bhaskar & Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Article on cooperative effects in the annelation of benzene by multiple etheno groups.
Date:
April 20, 2011
Creator:
Bao, Xiaoguang; Hrovat, David A. & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
Inhibition of hydrogen oxidation by HBr and Br2
Article on the inhibition of hydrogen oxidation by HBr and Br2.
Date:
September 13, 2011
Creator:
Dixon-Lewis, Graham; Marshall, Paul; Ruscic, Branko; Burcat, Alexander; Goos, Elke; Cuoci, Alberto et al.
Object Type:
Article
System:
The UNT Digital Library
1-Benzyl-3,5-bis(4-chlorobenzylidene)-piperidin-4-one
The title compound, C₂₆H₂₁Cl₂NO, crystallizes with two symmetry-independent molecules in the asymmetric unit.
Date:
May 16, 2011
Creator:
Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir & Nesterov, Vladimir N.
Object Type:
Article
System:
The UNT Digital Library
3,5-Bis(4-chlorobenzylidene)-1-methyl-piperidin-4-one
In the title molecule, C₂₀H₁₇Cl₂NO, the central heterocyclic ring adopts a flattened boat conformation.
Date:
February 23, 2011
Creator:
Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir & Nesterov, Vladimir N.
Object Type:
Article
System:
The UNT Digital Library
Abraham Model Correlations for Transfer of Neutral Molecules and Ions to Sulfolane
Article on Abraham model correlations for the transfer of neutral molecules and ions to sulfolane.
Date:
October 15, 2011
Creator:
Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Object Type:
Article
System:
The UNT Digital Library
Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase
Article on Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase.
Date:
September 2011
Creator:
Stephens, Timothy W.; De la Rosa, Nohelli E.; Saifullah, Mariam; Ye, Shulin; Chou, Vicky; Quay, Amanda N. et al.
Object Type:
Article
System:
The UNT Digital Library