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Crystal structure of bis(acetonitrile-𝖪N)(4,4'-di-tert-butyl-2,2'-bipyridine-𝖪²N,N')platinum(II) bis(tetra-fluoridoborate) packing as head-to-head dimers (open access)

Crystal structure of bis(acetonitrile-𝖪N)(4,4'-di-tert-butyl-2,2'-bipyridine-𝖪²N,N')platinum(II) bis(tetra-fluoridoborate) packing as head-to-head dimers

This article describes the crystal structure of a platinum(II) supramolecular building block, [Pt-(dbbpy)NNCCH₃)₂](BF₄)₂ (dbbpy = 4,4'-di-tert-butyl-2,2'-bipyridine, C₁₈H₂₄N₂).
Date: April 16, 2018
Creator: Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type: Article
System: The UNT Digital Library
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant (open access)

Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant

This article reports on the dynamics of E coli DNA polymerase III proofreading in the presence of its processivity factor, the β₂-sliding clamp, at varying base pair termini using single-molecule FRET.
Date: June 29, 2018
Creator: Gahlon, Hailey L.; Walker, Alice R.; Cisneros, Gerardo Andrés; Lamers, Meindert H. & Rueda, David S.
Object Type: Article
System: The UNT Digital Library

Ab Initio Calculations and Kinetic Modeling of Thermal Conversion of Methyl Chloride: Implications for Gasification of Biomass

This article investigates the thermal conversion of CH₃Cl.
Date: November 8, 2017
Creator: Singla, Mellika; Rasmussen, Morten Lund; Hashemi, Hamid; Wu, Hao; Glarborg, Peter; Pelucchi, Matteo et al.
Object Type: Article
System: The UNT Digital Library
Partition of Neutral Molecules and Ions from Water to o-Nitrophenyl Octyl Ether and of Neutral Molecules from the Gas Phase to o-Nitrophenyl Octyl Ether (open access)

Partition of Neutral Molecules and Ions from Water to o-Nitrophenyl Octyl Ether and of Neutral Molecules from the Gas Phase to o-Nitrophenyl Octyl Ether

This article sets out an equation for partition of 87 neutral molecules from water to o-nitrophenyl octyl ether, NPOE, an equation for partition of the 87 neutral molecules and 21 ionic species from water to NPOE, and an equation for partition of 87 neutral molecules from the gas phase to NPOE.
Date: February 16, 2018
Creator: Abraham, M. H. (Michael H.); Acree, William E. (William Eugene) & Liu, Xiangli
Object Type: Article
System: The UNT Digital Library
Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents" (open access)

Comments on "Solubility and Dissolution Thermodynamic Data of Cefpiramide in Pure Solvents and Binary Solvents"

Abstract: Errors are found in the mathematical correlation based on the combined Jouyban-Acree and Modified Apelblat model for describing the variation in the mole fraction solubility of cefpiramide with temperature and solvent composition for the binary aqueous-ethanol solvent system. The equation coefficents given by Tang and coworkers, when substituted into the model equation, do not yield the authors' calculated mole fraction solubilities of cefpiramide.
Date: January 24, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction (open access)

Rate Coefficient Measurements and Theoretical Analysis of the OH + (E)‑CF₃CH==CHCF₃ Reaction

Rate coefficients, k, for the gas-phase reaction of the OH radical with (E)CF3CHCHCF3 ((E)-1,1,1,4,4,4-hexafluoro-2-butene, HFO-1336mzz(E)) were measured over a range of temperatures (211−374 K) and bath gas pressures (20−300 Torr; He, N2) using a pulsed laser photolysis−laser-induced fluorescence (PLP−LIF) technique. k1(T) was independent of pressure over this range of conditions with k1(296 K) = (1.31 ± 0.15) × 10−13 cm3 molecule−1 s−1 and k1(T) = (6.94 ± 0.80) × 10−13exp[−(496 ± 10)/T] cm 3 molecule−1 s−1, where the uncertainties are 2σ, and the pre-exponential term includes estimated systematic error. Rate coefficients for the OD reaction were also determined over a range of temperatures (262−374 K) at 100 Torr (He). The OD rate coefficients were ∼15% greater than the OH values and showed similar temperature dependent behavior with k2(T) = (7.52 ± 0.44) × 10−13exp[−(476 ± 20)/T] and k2(296 K) = (1.53 ± 0.15) × 10−13 cm3 molecule−1 s−1. The rate coefficients for reaction 1 were also measured using a relative rate technique between 296 and 375 K with k1(296 K) measured to be (1.22 ± 0.1) × 10−13 cm3 molecule−1 s−1, in agreement with the PLP−LIF results. In addition, the 296 K rate coefficient for the O3 +( E)CF3CHCHCF3 reaction …
Date: March 22, 2018
Creator: Baasandorj, Munkhbayar; Marshall, Paul; Waterland, Robert L.; Ravishankara, A. R. & Burkholder, James B. (James Bart), 1954-
Object Type: Article
System: The UNT Digital Library
Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method (open access)

Calculation of the Surface Tension of Ordinary Organic and Ionic Liquids by Means of a Generally Applicable Computer Algorithm Based on the Group-Additivity Method

This article presents the calculation of the surface tension of ordinary organic and ionic liquids, based on a computer algorithm applying a refined group-additivity method.
Date: April 16, 2018
Creator: Naef, Rudolf
Object Type: Article
System: The UNT Digital Library
Comments Concerning “Solubility and Dissolution Thermodynamic Properties of 1,6-Bis[3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl) Propionamido]Hexane in Pure Solvents and Binary Solvent Mixtures” (open access)

Comments Concerning “Solubility and Dissolution Thermodynamic Properties of 1,6-Bis[3-(3,5-Di-Tert-Butyl-4-Hydroxyphenyl) Propionamido]Hexane in Pure Solvents and Binary Solvent Mixtures”

This article comments on mathematical errors pertaining to published equation coefficients for the modified Apelblat and for the polynomial equation based on the Combined Jouyban-Acree and modified Apelblat models.
Date: February 16, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene) (open access)

Hydrogenase Biomimetics with Redox-Active Ligands: Synthesis, Structure, and Electrocatalytic Studies on [Fe₂(CO)₄(κ²-dppn)(µ-edt)] (edt = Ethanedithiolate; dppn = 1,8-bis(Diphenylphosphino)Naphthalene)

This article reports the preparation and characterisation of the simple dppn complex,[Fe2(CO)4(κ2-dppn)(µ-edt)], together with an investigation of its proton-reduction ability.
Date: November 20, 2018
Creator: Ghosh, Shishir; Rana, Shahed; Hollingsworth, Nathan; Richmond, Michael G.; Kabir, Shariff E. & Hogarth, Graeme
Object Type: Article
System: The UNT Digital Library
Metal Matrix Composite Coatings of Cupronickel Embedded with Nanoplatelets for Improved Corrosion Resistant Properties (open access)

Metal Matrix Composite Coatings of Cupronickel Embedded with Nanoplatelets for Improved Corrosion Resistant Properties

This article studies the effects of nanoplatelet reinforcement on the durability, corrosion resistance, and mechanical properties of copper-nickel coatings.
Date: June 3, 2018
Creator: Thurber, Casey; Ahmad, Yahia H.; Calhoun, Margaret C.; Al-Shenawa, Amaal; D'Souza, Nandika; Mohamed, Adel M. A. et al.
Object Type: Article
System: The UNT Digital Library
Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research (open access)

Shining Light on Chitosan: A Review on the Usage of Chitosan for Photonics and Nanomaterials Research

This article highlights the different molecular-nano systems that are prepared or stabilized using the Chitosan polymer.
Date: June 17, 2018
Creator: Marpu, Sreekar & Benton, Erin N.
Object Type: Article
System: The UNT Digital Library
Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K (open access)

Solubility and Apparent Specific Volume of Sucrose in Some Aqueous Polyethylene Glycol Mixtures at 298.2 K

This article determines and correlates the equilibrium solubility of sucrose in {PEG 200 (or 400) + water} mixtures at 298.2 K.
Date: June 20, 2018
Creator: Tinjacá, Darío; Muñoz, María M.; Rahimpour, Elaheh; Jouyban, Abolghasem; Martínez, Fleming & Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) (open access)

Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)

This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.
Date: September 12, 2018
Creator: Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.
Object Type: Article
System: The UNT Digital Library
Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction (open access)

Application of Various Normalization Methods for Microscale Analysis of Tissues Using Direct Analyte Probed Nanoextraction

Article describes a study where various normalization techniques were investigated in order to improve the quantitative capabilities of direct analyte probed nanoextraction (DAPNe).
Date: September 27, 2018
Creator: de Jesus, Janella; Bunch, Josephine; Verbeck, Guido F.; Webb, Roger P.; Costa, Catia; Goodwin, Richard J. A. et al.
Object Type: Article
System: The UNT Digital Library
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery (open access)

Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery

This article uses molecular dynamics simulations and experimental point mutations to probe the role of S-loop residues in tertiary structure, substrate binding, and allosteric communication.
Date: November 29, 2018
Creator: Ingle, Brandall L.; Shrestha, Bibesh; De Jesus, Margarita C.; Conrad-Webb, Heather M.; Anderson, Mary E. & Cundari, Thomas R., 1964-
Object Type: Article
System: The UNT Digital Library
Determination of Asymmetric Dimethylarginine by Using Organic Semiconductor-Based Molecularly Imprinted Polymer Film (open access)

Determination of Asymmetric Dimethylarginine by Using Organic Semiconductor-Based Molecularly Imprinted Polymer Film

This article describes simple, fast and cheap procedure of Asymmetric dimethylarginine (ADMA) determination using a new chemosensor with an artificial recognition unit.
Date: May 17, 2018
Creator: Malyshev, Valerii; Michota-Kamińska, Agnieszka; Shao, Shuai; D'Souza, Francis & Noworyta, K.
Object Type: Article
System: The UNT Digital Library
Crystal structure of bis­(aceto­nitrile-κN)(4,4′-di-tert-butyl-2,2′-bi­pyridine-κ2N,N′)platinum(II) bis­(tetra­fluorido­borate) packing as head-to-head dimers (open access)

Crystal structure of bis­(aceto­nitrile-κN)(4,4′-di-tert-butyl-2,2′-bi­pyridine-κ2N,N′)platinum(II) bis­(tetra­fluorido­borate) packing as head-to-head dimers

Article discusses the crystal structure of a platinum(II) supra­molecular building block, [Pt(dbbpy)(NCCH3)2](BF4)2 (dbbpy = 4,4′-di-tert-butyl-2,2′-bi­pyridine, C18H24N2).
Date: April 24, 2018
Creator: Joseph, Chris; Nesterov, Vladimir N. & Smucker, Bradley W.
Object Type: Article
System: The UNT Digital Library
Comments Concerning “Measurement of the Solubility of the Salt of 2-Mercaptobenzothiazole With Cyclohexylamine and Tert-Butylamine in Various Solvents at Low Temperatures: Models and Thermodynamic Parameters” (open access)

Comments Concerning “Measurement of the Solubility of the Salt of 2-Mercaptobenzothiazole With Cyclohexylamine and Tert-Butylamine in Various Solvents at Low Temperatures: Models and Thermodynamic Parameters”

This article identifies several errors in the published paper by Wongkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].
Date: February 15, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K” (open access)

Comments on “Thermodynamic modeling studies of aqueous solubility of caffeine, gallic acid and their cocrystal in the temperature range of 303 Ke363 K”

This article comments on activity coefficients based on a thermodynamic relationship that failed to properly take into account the solid phase transition that both caffeine and gallic acid exhibited prior to melting.
Date: February 8, 2018
Creator: Acree, William E. (William Eugene)
Object Type: Article
System: The UNT Digital Library
The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures (open access)

The C₂H₂ + NO₂ Reaction: Implications for High Pressure Oxidation of C₂H₂/NOx Mixtures

Article discussing an experimental and kinetic modeling study of the interaction between C₂H₂ and NOx under flow reactor conditions in the intermediate temperature range (600–900 K), high pressure (50–60 bar), and for stoichiometries ranging from reducing to strongly oxidizing. The results show that presence of NOx serves both to sensitize and inhibit oxidation of C₂H₂.
Date: July 25, 2018
Creator: Marshall, Paul; Leung, Caroline; Lopez, Jorge Gimenez; Rasmussen, Christian T.; Hashemi, Hamid; Glarborg, Peter et al.
Object Type: Article
System: The UNT Digital Library

Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate

Access: Use of this item is restricted to the UNT Community
This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.
Date: October 29, 2018
Creator: Poddutoori, Prashanth K.; Kandrashkin, Yuri E.; Obondi, Christopher O.; D'Souza, Francis & van der Est, Art
Object Type: Article
System: The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand (open access)

Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand

This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date: October 11, 2018
Creator: Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
Object Type: Article
System: The UNT Digital Library
Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing (open access)

Pyrene Bearing Azo-Functionalized Porous Nanofibers for CO₂ Separation and Toxic Metal Cation Sensing

This article describes the construction of a novel luminescent azo-linked polymer from 1,3,6,8-tetra(4--aminophenyl)pyrene using a copper(I)-catalyzed oxidative homocoupling reaction.
Date: August 6, 2018
Creator: El-Kadri, Oussama M.; Tessema, Tsemre-Dingel; Almotawa, Ruaa M.; Arvapally, Ravi K.; Al-Sayah, Mohammad H.; Omary, Mohammad A. et al.
Object Type: Article
System: The UNT Digital Library
Controlling Topological States in Topological/Normal Insulator Heterostructures (open access)

Controlling Topological States in Topological/Normal Insulator Heterostructures

This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.
Date: November 26, 2018
Creator: Costa, Marcio; Costa, Antônio T.; Freitas, Walter A.; Schmidt, Tome M.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
Object Type: Article
System: The UNT Digital Library