UNT Scholarly Works - 55 Matching Results

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Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF

Description: This article discusses a periodic and molecular modeling study. Supramolecular stacked materials (dbbpy)Pt(tdt)•TENF and [Pt(dbbpy)(tdt)]₂•TENF are built from (dbbpy)Pt(tdt) donors (D) with TENF acceptors (A) (TENF = 2,4,5,7-tetranitro-9-fluorenone; dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine; tdt = 3,4-toluenedithiolate).
Date: January 15, 2010
Creator: Cundari, Thomas R., 1964-; Chilukuri, Bhaskar; Hudson, Joshua M.; Minot, Christian; Omary, Mohammad A. & Rabaâ, Hassan
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Partner: UNT College of Arts and Sciences
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Cyclooctatetraenes Tetrakis-Annelated with α-Dithio- or α-Diselenocarbonyl Groups: Diradicals Predicted To Have Ground States with 10 π Electrons in the Eight-Membered Ring and Two-Center, Three-Electron, σ Bonds between Two Pairs of Chalcogen Atoms

Description: Article on cyclooctatetraenes tetrakis-annelated with α-dithio- or α-diselenocarbonyl groups.
Date: February 12, 2010
Creator: Zhou, Xin; Hrovat, David A. & Borden, Weston T.
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Partner: UNT College of Arts and Sciences
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Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation

Description: Article discussing three-coordinate terminal imidoiron(III) complexes and the structure, spectroscopy, and the mechanism of formation.
Date: June 4, 2010
Creator: Cowley, Ryan E.; DeYonker, Nathan J.; Eckert, Nathan A.; Cundari, Thomas R., 1964-; DeBeer, Serena 1973-; Bill, E. (Eckhard), 1953- et al.
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Partner: UNT College of Arts and Sciences
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Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex

Description: 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.
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Partner: UNT College of Arts and Sciences
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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: 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: November 22, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
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Partner: UNT College of Arts and Sciences
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Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

Description: 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
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Partner: UNT College of Arts and Sciences
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