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Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?
This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet Oâ‚‚, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.
Date:
June 14, 2017
Creator:
Borden, Weston T.; Hoffmann, Roald; Stuyver, Thijs & Chen, Bo
Object Type:
Article
System:
The UNT Digital Library
On the mechanism for plasma hydrogenation of graphene
This article discusses the mechanism for plasma hydrogenation of graphene.
Date:
December 6, 2010
Creator:
Jones, Jason D.; Hoffmann, William D.; Jesseph, Aaron V.; Morris, Christopher; Verbeck, Guido F. & Pérez, José M.
Object Type:
Article
System:
The UNT Digital Library
A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres
Article describes how complexes with closed-shell (d10–d10) interactions have been studied for their interesting luminescence properties in organic light-emitting diode (OLED) devices. The present computational study aims at understanding the chemical bonding/interactions in a series of molecules with unusually short metal–metal bond distances between monovalent coinage-metal (d10–d10) centres.
Date:
February 8, 2023
Creator:
Rabaâ, Hassan; Sundholm, Dage & Omary, Mohammad A.
Object Type:
Article
System:
The UNT Digital Library
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF
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
Object Type:
Article
System:
The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date:
March 24, 2017
Creator:
Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
With a Little Help from My Friends: Forty Years of Fruitful Chemical Collaborations
Article discussing forty years of fruitful chemical collaborations and the author's perspective on collaborative research in eight different areas of organic and theoretical chemistry.
Date:
March 31, 2011
Creator:
Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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-
Object Type:
Article
System:
The UNT Digital Library
(4+2)-Cycloaddition Reactions of Ketenes; Pyranones
This study deals with the (4+2)-cycloaddition reactions of 4-Ï€ electron compounds with ketenes. Chloroketenes were generated in situ from the corresponding chlorinated acid chlorides in the presence of the ketenophiles. Chloro-, dichloro- and diphenylketenes reacted with 1-methoxy-3-trimethylsiloxy-l,3-butadiene, and 2,4-bis(trimethylsiloxy)-1,3-pentadiene to yield the corresponding dihydropyrans. The dihydropyrans yielded substituted 4-pyranones on hydrolysis.
Date:
August 1983
Creator:
Agho, Michael O. (Michael Osarenogowu)
Object Type:
Thesis or Dissertation
System:
The UNT Digital Library
Rediscovery of the Elements: Carl Wilhelm Scheele
Article describing the career and discoveries of Carl Wilhelm Scheele. Tourist information regarding locations important to Scheele's life are visited and discussed.
Date:
Spring 2005
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
[Review] Chemistry of Advanced Materials: An Overview
This article reviews the book "Chemistry of Advanced Materials: An Overview," edited by Leonard V. Interrante and Mark J. Hampden-Smith.
Date:
December 29, 1998
Creator:
Cundari, Thomas R., 1964-
Object Type:
Review
System:
The UNT Digital Library
Methane Activation by Group IVB Imido Complexes
Article discussing an ab initio study of methane activation by group IVB imido complexes.
Date:
December 1992
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Calculation of a Methane C-H Oxidative Addition Trajectory: Comparison to Experiment and Methane Activation by High-Valent Complexes
Article discussing research on the calculation of methane C-H oxidative addition trajectory and a comparison to experiment and methane activation by high-valent complexes.
Date:
January 1994
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
Article discussing research on the catalytic tuning of a phosphinoethane ligand for enhanced C-H activation.
Date:
September 5, 2008
Creator:
Cundari, Thomas R., 1964-; Jimenez-Halla, J. Oscar C.; Morello, Glenn R. & Vaddadi, Sridhar
Object Type:
Article
System:
The UNT Digital Library
Small Molecule Elimination from Group IVB (Ti, Zr, Hf) Amido Complexes
This article discusses small molecule elimination from group IVB (Ti, Zr, Hf) amido complexes. An ab initio quantum chemical analysis of HX (X = H, CH₃, Cl, NH₂, SiH₃) elimination by group IVB (Ti, Zr, Hf) amidos (H₂(X)M - NH₂ → H₂M = NH + HX), of interest in the context of CVD precursor design, is reported.
Date:
May 1993
Creator:
Cundari, Thomas R., 1964- & Gordon, Mark S.
Object Type:
Article
System:
The UNT Digital Library
Studying Acid-Base Equilibria in Two-Phase Solvent Media: Analyzing Results Using Aqueous Surfactant Solutions with Organic Solvents in the Titration of Analytes with Low Solubilities and Low Dissociation Constants
Article discussing studying acid-base equilibria in two-phase solvent media and analyzing results using aqueous surfactant solutions with organic solvents in the titration of analytes with low solubilities with low dissociation constants.
Date:
January 1, 1993
Creator:
Tucker, Sheryl A. (Sheryl Ann); Amszi, Vicki L. & Acree, William E. (William Eugene)
Object Type:
Article
System:
The UNT Digital Library
Through-Bond Interactions in the Diradical Intermediates Formed in the Rearrangements of Bicyclo[n.m.0]alkatetraenes
Article on through-bond interactions in the diradical intermediates formed in the rearrangements of bicyclo[n.m.0]alkatetraenes.
Date:
September 24, 2010
Creator:
Lovitt, Charity Flener; Dong, Hao; Hrovat, David A.; Gleiter, Rolf & Borden, Weston T.
Object Type:
Article
System:
The UNT Digital Library
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.
Object Type:
Article
System:
The UNT Digital Library
Principal Resonance Contributors to High-Valent, Transition-Metal Alkylidene Complexes
Article discussing principal resonance contributors to high-valent, transition-metal alkylidene complexes.
Date:
July 1991
Creator:
Cundari, Thomas R., 1964- & Gordon, Mark S.
Object Type:
Article
System:
The UNT Digital Library
Rediscovery of the Elements: Joseph Priestley
Article describing the career and discoveries of Joseph Priestley. Tourist information regarding locations important to Priestley's life are visited and discussed.
Date:
Summer 2005
Creator:
Marshall, James L., 1940- & Marshall, Virginia R.
Object Type:
Article
System:
The UNT Digital Library
Transition Metal Imido Complexes
Article discussing a wide range of transition metal imido (TMI) complexes using ab initio molecular orbital (MO) calculations.
Date:
September 1, 1992
Creator:
Cundari, Thomas R., 1964-
Object Type:
Article
System:
The UNT Digital Library
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
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.
Object Type:
Article
System:
The UNT Digital Library
Carbon-Hydrogen Bond Activation by Titanium Imido Complexes. Computational Evidence for the Role of Alkane Adducts in Selective C-H Activation
This article reports calculations that probe the role of R (hydrocarbon) and R' (ligand substituent) effects on the reaction coordinate for C-H activation.
Date:
January 19, 2002
Creator:
Cundari, Thomas R., 1964-; Klinckman, Thomas R. & Wolczanski, Peter T.
Object Type:
Article
System:
The UNT Digital Library
Metallic nanoparticle production and exposure/deposition system for toxicological research applications using zebrafish
Article presents a method that provides a novel way to synthesize NPs and expose biological organisms for various toxicological analysis.
Date:
September 3, 2020
Creator:
Nayek, Subhayu; Aguilar, Roberto; Juel, Lauren A. & Verbeck, Guido F.
Object Type:
Article
System:
The UNT Digital Library
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Article discussing the redox activation of alkene ligands in platinum complexes with non-innocent ligands.
Date:
December 19, 2009
Creator:
Boyer, Julie L.; Cundari, Thomas R., 1964-; DeYonker, Nathan J.; Rauchfuss, Thomas B. & Wilson, Scott R.
Object Type:
Article
System:
The UNT Digital Library