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Articles 511 - 540 of 939
Full-Text Articles in Chemistry
Antimony Vibrations In Skutterudites Probed By ¹²¹Sb Nuclear Inelastic Scattering, Hans Christian Wille, Raphäel P. Hermann, Ilya Sergueev, Olaf Leupold, Peter Van Der Linden, Brian C. Sales, Fernande Grandjean, Gary J. Long, Rudolf Rüffer, Yuri V. Shvyd'ko
Antimony Vibrations In Skutterudites Probed By ¹²¹Sb Nuclear Inelastic Scattering, Hans Christian Wille, Raphäel P. Hermann, Ilya Sergueev, Olaf Leupold, Peter Van Der Linden, Brian C. Sales, Fernande Grandjean, Gary J. Long, Rudolf Rüffer, Yuri V. Shvyd'ko
Chemistry Faculty Research & Creative Works
The specific lattice dynamic properties of antimony in the unfilled CoSb3 and filled EuFe4Sb12 skutterudites have been determined by nuclear inelastic scattering at the 121Sb nuclear resonance energy of 37.1298(2) keV with a 4.5 meV high-resolution backscattering sapphire monochromator. The Sb partial vibrational density of states (DOS) shows a maximum centered at 17 and 16 meV in CoSb3 and EuFe4Sb12, respectively. The difference between the Sb DOSs of CoSb3 and EuFe4Sb12 reveals that upon filling there is a transfer of 10% of the vibrational states toward …
Intrinsic Conformational Preferences Of And An Anomeric-Like Effect In 1-Substituted Silacyclohexanes, Abby Jones Weldon, Gregory S. Tschumper
Intrinsic Conformational Preferences Of And An Anomeric-Like Effect In 1-Substituted Silacyclohexanes, Abby Jones Weldon, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
A series of ab initio computations have been performed to estimate the CCSD(T) complete basis set limit of the axial/equatorial energy difference for the chair conformation of 1-fluoro, 1-chloro, 1-methyl, 1-hydroxy, and 1-methoxysilacyclohexanes. The equatorial conformation is more stable than the axial by 0.21 kcal mol-1 for 1-methylsilacyclohexane, while the axial position is more stable for 1-fluoro, 1-chloro, and 1-methoxysilacyclohexane (by 0.09, 0.40, and 0.15 kcal mol-1, respectively). The axial and equatorial orientations of 1-hydroxysilacyclohexane are nearly electronically isoenergetic (equatorial favored by 0.03 kcal mol-1). Zero-point vibrational energy corrections have very little effect on the relative energies (less …
Additive-Assisted, Cerium-Based, Corrosion-Resistant E-Coating, James O. Stoffer, Thomas J. O'Keefe, Eric L. Morris, Xuan Lin, Scott A. Hayes, Pu Yu
Additive-Assisted, Cerium-Based, Corrosion-Resistant E-Coating, James O. Stoffer, Thomas J. O'Keefe, Eric L. Morris, Xuan Lin, Scott A. Hayes, Pu Yu
Chemistry Faculty Research & Creative Works
Corrosion resistance of metallic components such as stainless steel components of vehicles, and especially aluminum- based components of aircraft, is enhanced by application of an e-coat paint or primer which is enhanced by incorporation of cerium ions into the e-coat electrolytic bath. The resulting overall coating includes a cerium-based layer under a cerium-enhanced e-coat paint or primer layer.
Mechanistic And Structural Studies Of H373q Flavocytochrome B2: Effects Of Mutating The Active Site Base, Chi Lin Tsai, Kuppan Gokulan, Pablo Sobrado, James C. Sacchettini, Paul F. Fitzpatrick
Mechanistic And Structural Studies Of H373q Flavocytochrome B2: Effects Of Mutating The Active Site Base, Chi Lin Tsai, Kuppan Gokulan, Pablo Sobrado, James C. Sacchettini, Paul F. Fitzpatrick
Chemistry Faculty Research & Creative Works
His373 in flavocytochrome b2 has been proposed to act as an active site base during the oxidation of lactate to pyruvate, most likely by removing the lactate hydroxyl proton. The effects of mutating this residue to glutamine have been determined to provide further insight into its role. The kcat and kcat/Klactate values for the mutant protein are 3 to 4 orders of magnitude smaller than the wild-type values, consistent with a critical role for His373. Similar effects are seen when the mutation is incorporated into the isolated flavin domain of the enzyme, narrowing the effects to lactate oxidation rather than …
A Polymorph Of K₄Ge₄Se₁₀, Amitava Choudhury, Sabine Strobel, Peter K. Dorhout
A Polymorph Of K₄Ge₄Se₁₀, Amitava Choudhury, Sabine Strobel, Peter K. Dorhout
Chemistry Faculty Research & Creative Works
A new monoclinic polymorph, ?-K4Ge4Se10 (tetra-potassium deca-selenidotetra-germanate), that crystallizes in space group P21/c has been isolated. The structure contains isolated super-tetra-hedral adamantane [Ge4Se10]4- clusters identical to those in the known K4Ge4Se10 polymorph (P21/m), held together in in the crystal structure by ionic inter-action with the K+ ions. The adamantane unit, [Ge4Se10] 4-, is formed by corner-sharing of four GeSe4 tetra-hedra, with average Ge -. Se distances of 2.378 and 2.281 Å for (Ge - Se)endo and (Ge - Se)exo, respectively. There are four crystallographically distinct K + ions in ?-K4Ge4Se10 having coordination numbers of 5, 7. and …
Structural, Magnetic, And Transport Properties Of Zr-Substituted La₀.₇ Sr₀.₃ Mn O₃, Minseob Kim, Jinbo Yang, Qingsheng Cai, William Joseph James, William B. Yelon, Paul Ernest Parris, Satish K. Malik
Structural, Magnetic, And Transport Properties Of Zr-Substituted La₀.₇ Sr₀.₃ Mn O₃, Minseob Kim, Jinbo Yang, Qingsheng Cai, William Joseph James, William B. Yelon, Paul Ernest Parris, Satish K. Malik
Chemistry Faculty Research & Creative Works
Zr-substituted perovskites La0.7Sr0.3 Mn1-x Zrx O3 with 0 ≤ x ≤ 0.20 were investigated by neutron diffraction (ND), magnetization, electric resistivity, and magnetoresistance measurements. ND refinements reveal that substituted Zr4+ goes only to the Mn site. Because of its large size, this leads to a Zr-solubility limit at x ≤ 0.10. The x ≤ 0.10 samples exhibit a rhombohedral structure (R3c) from 10 K to room temperature. For the x ≤ 0.10 samples, the cell parameters a and c, and volume increase continuously with increasing Zr content. In addition, the structural distortion of …
Reliable Structures And Energetics For Two New Delocalized Π⋯Π Prototypes: Cyanogen Dimer And Diacetylene Dimer, Brian W. Hopkins, Adel M. Elsohly, Gregory S. Tschumper
Reliable Structures And Energetics For Two New Delocalized Π⋯Π Prototypes: Cyanogen Dimer And Diacetylene Dimer, Brian W. Hopkins, Adel M. Elsohly, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
Two new prototypes delocalized π⋯π complexes are introduced: the dimers of cyanogen, (N≡C-C≡N)2, and diacetylene, (HC≡C-C≡CH)2. These dimers have properties similar to larger delocalized π⋯π systems such as benzene dimer but are small enough that they can be probed in far greater detail with high accuracy electronic structure methods. Parallel-slipped and T-shaped structures of both cyanogen dimer and diacetylene dimer have been optimized with 15 different procedures. The effects of basis set size, theoretical method, counterpoise correction, and the rigid monomer approximation on the structure and energetics of each dimer have been examined. MP2 and CCSD(T) optimized geometries for all …
Water Borne Film-Forming Compositions, Michael R. Van-De-Mark, Nantana Jiratumnukul
Water Borne Film-Forming Compositions, Michael R. Van-De-Mark, Nantana Jiratumnukul
Chemistry Faculty Research & Creative Works
The present invention provides a film-forming composition comprising a particulate polymer or emulsified liquid prepolymer, water and a coalescent aid comprising an ester having the formula RCOOX wherein R and X are independently hydrocarbyl or substituted hydrocarbyl, and at least one of R and X contain at least two unsaturated carbon— carbon bonds. The coalescent aid helps lower the minimum film formation temperature of low glass transition temperature coatings and high glass transition temperature coatings and allows optimum film formation at ambient temperatures. The coalescent aid of this coating composition is not volatile like conventional coalescent aids but rather remains …
Crosslinking 3d Assemblies Of Silica Nanoparticles (Aerogels) By Surface-Initiated Free Radical Polymerization Of Styrene And Methylmethacrylate, Nicholas Leventis, Chariklia Sotiriou-Leventis, Sudhir Mulik
Crosslinking 3d Assemblies Of Silica Nanoparticles (Aerogels) By Surface-Initiated Free Radical Polymerization Of Styrene And Methylmethacrylate, Nicholas Leventis, Chariklia Sotiriou-Leventis, Sudhir Mulik
Chemistry Faculty Research & Creative Works
Quasi-stable, ultra-low density, three-dimensional assemblies of nanoparticles are referred to as aerogels. Aerogels are open-cell foams derived from supercritical fluid (SCF) drying of wet gels. Their large internal void space is responsible for low dielectric constants, low thermal conductivities and high acoustic impedance. At the same time though those materials are fragile and impractical for high load applications. The fragility problem has been addressed by casting a thin conformal polymer coating over the entire internal porous surface of the nanostructure.1 That process is referred to as crosslinking. The coating connects chemically skeletal nanoparticles and renders interparticle necks wider. Thus, the …
A Mössbauer Spectral Study Of The Gdco₄₋ₓfeₓb Compounds, Fernande Grandjean, Raphäel P. Hermann, Eustachy S. Popiel, Gary J. Long
A Mössbauer Spectral Study Of The Gdco₄₋ₓfeₓb Compounds, Fernande Grandjean, Raphäel P. Hermann, Eustachy S. Popiel, Gary J. Long
Chemistry Faculty Research & Creative Works
The iron-57 Mössbauer spectra of the GdCo4-xFexB compounds, where x is 0.10, 0.15, 0.20, 0.25, 1, 2, 2.5, and 2.6, have been measured at room temperature and reveal relatively small iron hyperfine fields of approximately 12-18 T, relatively large quadrupole interactions of approximately +0.9 and -1 mm/s, and three very different types of spectra for x=0.10 and 0.15, x=0.25, 1, and 2, and x=2.5 and 2.6. The differences result from both the different easy magnetization directions in these compounds and the different cobalt and/or iron occupancies of the crystallographic 2c and 6i sites. The spectra have …
Irradiation And Metal-Containing Conjugated-Polymer Nanocomposites, Frank D. Blum, Zhe-Fei Li, Sunil K. Pillalamarri, Massimo F. Bertino
Irradiation And Metal-Containing Conjugated-Polymer Nanocomposites, Frank D. Blum, Zhe-Fei Li, Sunil K. Pillalamarri, Massimo F. Bertino
Chemistry Faculty Research & Creative Works
In recent years, there has been considerable interest in inorganic/organic hybrid materials that combine the desirable properties of both classes. These composite materials may find significant application in a variety of applications such as sensors, memory and energy conversion, to name just a few. In our laboratories, we have recently made a series of studies on the production of polymer nanofibers and their composites with nanometals. Much of this work has focused on the production of polyaniline (PANI) nanofibers that have been made from one-pot syntheses in aqueous solutions where the polymerization was influenced by -radiation1 or UV-radiation.2 in the …
Energetics Of Oxaspirocycle Prototypes: 1,7-Dioxaspiro[5.5]Undecane And 1,7,9-Trioxadispiro[5.1.5.3]Hexadecane, Abby Jones Weldon, Gregory S. Tschumper
Energetics Of Oxaspirocycle Prototypes: 1,7-Dioxaspiro[5.5]Undecane And 1,7,9-Trioxadispiro[5.1.5.3]Hexadecane, Abby Jones Weldon, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
(Chemical Equation Presented) The relative gas-phase energetics of several low-lying isomers of 1,7-dioxaspiro[5.5]undecane and 1,7,9-trioxadispiro[5.1.5. 3]hexadecane have been calculated with second-order Møller-Plesset perturbation theory and basis sets as large as aug-cc-pVQZ. Relative energies in THF, dichloromethane, acetone, and DMSO have been estimated with corrections from polarized continuum model calculations at the B3LYP/6-311+G(d) level. In the most stable conformation of 1,7-dioxaspiro[5.5]undecane, both rings adopt chair conformations, and both oxygens are axially disposed (2A). It is more than 2 kcal mol-1 more stable than all the other conformers. In agreement with previous work, the "twist-boat" trans isomer (3A) is the most …
Multicentered Integrated Qm:Qm Methods For Weakly Bound Clusters: An Efficient And Accurate 2-Body:Many-Body Treatment Of Hydrogen Bonding And Van Der Waals Interactions, Gregory S. Tschumper
Multicentered Integrated Qm:Qm Methods For Weakly Bound Clusters: An Efficient And Accurate 2-Body:Many-Body Treatment Of Hydrogen Bonding And Van Der Waals Interactions, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
An efficient integrated QM:QM technique for the description of weakly bound clusters is presented. The computational technique described here takes advantage of the recently developed multicentered (MC) integrated QM:QM methods and reliably describes hydrogen bonding and van der Waals interactions by treating all 2-body interactions with a high-level QM method and the many-body interactions with a low-level QM method. Even for small clusters of He, Ne, HF, and water, the MC QM:QM methods are typically 1-3 orders of magnitude faster than the high-level method while introducing an error of less than 1% in the interaction energy. © 2006 Elsevier B.V. …
Direct Experimental Evidence For The Atomic Tunneling Of Europium In Crystalline Eu₈Ga₁₆Ge₃₀, Raphäel P. Hermann, Veerle M. Keppens, Pierre Bonville, George S. Nolas, Fernande Grandjean, Gary J. Long, Hans Martin Christen, Bryan C. Chakoumakos, Brian C. Sales, David G. Mandrus
Direct Experimental Evidence For The Atomic Tunneling Of Europium In Crystalline Eu₈Ga₁₆Ge₃₀, Raphäel P. Hermann, Veerle M. Keppens, Pierre Bonville, George S. Nolas, Fernande Grandjean, Gary J. Long, Hans Martin Christen, Bryan C. Chakoumakos, Brian C. Sales, David G. Mandrus
Chemistry Faculty Research & Creative Works
Mössbauer-effect and microwave absorption experimental evidence unambiguously demonstrates the presence of slow, ~450 MHz, tunneling of magnetic europium between four equivalent sites in Eu8Ga16Ge30, a stoichiometric clathrate. Remarkably, six of the eight europium atoms, or 11% of the constituents in this solid, tunnel between these four sites separated by 0.55 Å. The off centering of the atoms or ions in crystalline clathrates appears to be a promising route for producing Rabi oscillators in solid-state materials.
Characterizing The Potential Energy Surface Of The Water Dimer With Dft: Failures Of Some Popular Functionals For Hydrogen Bonding, Julie A. Anderson, Gregory S. Tschumper
Characterizing The Potential Energy Surface Of The Water Dimer With Dft: Failures Of Some Popular Functionals For Hydrogen Bonding, Julie A. Anderson, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
Ten stationary points on the water dimer potential energy surface have been examined with ten density functional methods (X3LYP, B3LYP, B971, B98, MPWLYP, PBE1PBE, PBE, MPW1K, B3P86, and BHandHLYP). Geometry optimizations and vibrational frequency calculations were carried out with the TZ2P(f,d)+dif basis set. All'ten of the density functionals correctly describe the relative energies of the ten stationary points. However, correctly describing the curvature of the potential energy surface is far more difficult. Only one functional (BHandHLYP) reproduces the number of imaginary frequencies from CCSD(T) calculations. The other nine density functionals fail to correctly characterize the nature of at least one …
Isotopes Tell Sun's Origin And Operation, Oliver Manuel, Sumeet A. Kamat, Michael Mozina
Isotopes Tell Sun's Origin And Operation, Oliver Manuel, Sumeet A. Kamat, Michael Mozina
Chemistry Faculty Research & Creative Works
Modern versions of Aston's mass spectrometer enable measurements of two quantities - isotope abundances and masses - that tell the Sun's origin and operation. Isotope analyses of meteorites, the Earth, Moon, Mars, Jupiter, the solar wind, and solar flares over the past 45 years indicate that fresh, poorly-mixed, supernova debris formed the solar system. The iron-rich Sun formed on the collapsed supernova core and now itself acts as a magnetic plasma diffuser, as did the precursor star, separating ions by mass. This process covers the solar surface with lightweight elements and with the lighter isotopes of each element. Running difference …
Cerium-Based Spontaneous Coating Process For Corrosion Protection Of Aluminum Alloys, James O. Stoffer, Thomas J. O'Keefe, Matthew O'Keefe, Eric L. Morris, Scott A. Hayes, Paul Yu, Alex Williams, Berny F. Rivera Vasquez, Xuan Lin
Cerium-Based Spontaneous Coating Process For Corrosion Protection Of Aluminum Alloys, James O. Stoffer, Thomas J. O'Keefe, Matthew O'Keefe, Eric L. Morris, Scott A. Hayes, Paul Yu, Alex Williams, Berny F. Rivera Vasquez, Xuan Lin
Chemistry Faculty Research & Creative Works
A cerium-based coating for corrosion resistance is applied by exposing a cleaned aluminum-based component to a corrosion-inhibiting cerium solution containing cerium ions in the presence of an oxidizing agent. The coating deposits spontaneously without an external source of electrons.
Molecular Dynamics Of Polystyrene Solutions In Microwave Fields, Mark J. Purdue, James M. D. Macelroy, D. F. O'Shea, Macduff O. Okuom, Frank D. Blum
Molecular Dynamics Of Polystyrene Solutions In Microwave Fields, Mark J. Purdue, James M. D. Macelroy, D. F. O'Shea, Macduff O. Okuom, Frank D. Blum
Chemistry Faculty Research & Creative Works
Equilibrium and nonequilibrium molecular dynamics simulation techniques were used to assess the influence of an applied microwave field on the dynamics of methylamine-methanol and methylamine-dimethylformamide (DMF) solutions bound within atactic polystyrene over a range of polymer densities from 35 to 96 wt % polymer. Atomistically detailed systems were studied, ranging from 3000 to 10 644 particles, using previously established potential models. Structural and dynamical properties were determined in the canonical (NVT) ensemble at 298 K. The simulated DMF self-diffusion coefficients in polystyrene solutions were compared with the zero-field experimental results established with pulsed-gradient spin-echo NMR spectrometry. A simulated external microwave …
Thermal Analysis Of Adsorbed Poly(Methyl Methacrylate) On Silica, Frank D. Blum, Erin N. Young, Gregory Smith, Oliver C. Sitton
Thermal Analysis Of Adsorbed Poly(Methyl Methacrylate) On Silica, Frank D. Blum, Erin N. Young, Gregory Smith, Oliver C. Sitton
Chemistry Faculty Research & Creative Works
Modulated differential scanning calorimetry has been used to quantify the glass transitions of small, adsorbed amounts of poly (methyl methacrylate) (PMMA) on silica. While a relatively narrow, single glass transition was found for bulk PMMA, broader two-component transitions were found for the adsorbed polymer. a two-state model based on loosely bound polymer (glass transition similar to bulk) and more tightly bound polymer (glass transition centered around 156°C) was used to interpret the thermograms. on the basis of this model, the amount of tightly bound polymer was found to be approximately 1.3 mg/m 2, corresponding to a 1.1 nm thick layer. …
Generating Long-Lasting ¹H And ¹³C Hyperpolarization In Small Molecules With Parahydrogen-Induced Polarization, Thorsten Jonischkeit, Ute Bommerich, Jorg Stadler, Klaus Woelk, Heiko G. Niessen, Joachim Bargon
Generating Long-Lasting ¹H And ¹³C Hyperpolarization In Small Molecules With Parahydrogen-Induced Polarization, Thorsten Jonischkeit, Ute Bommerich, Jorg Stadler, Klaus Woelk, Heiko G. Niessen, Joachim Bargon
Chemistry Faculty Research & Creative Works
Recently, Levitt and co-workers demonstrated that conserving the population of long-lasting nuclear singlet states in weak magnetic fields can lead to a preservation of nuclear spin information over times substantially longer than governed by the (high-field) spin-lattice relaxation time T1. Potential benefits of the prolonged spin information for magnetic resonance imaging and spectroscopy were pointed out, particularly when combined with the parahydrogen induced polarization (PHIP) methodology. In this contribution, we demonstrate that an increase of the effective relaxation time by a factor up to three is achieved experimentally, when molecules hyperpolarized by PHIP are kept in a weak …
Magnetic And Electronic Properties Of Eu₄Sr₄Ga₁₆Ge₃₀, Gerald T. Woods, Joshua B. Martin, Matthew Beekman, Raphäel P. Hermann, Fernande Grandjean, Veerle M. Keppens, Olaf Leupold, Gary J. Long, George S. Nolas
Magnetic And Electronic Properties Of Eu₄Sr₄Ga₁₆Ge₃₀, Gerald T. Woods, Joshua B. Martin, Matthew Beekman, Raphäel P. Hermann, Fernande Grandjean, Veerle M. Keppens, Olaf Leupold, Gary J. Long, George S. Nolas
Chemistry Faculty Research & Creative Works
Magnetization, static and ac magnetic susceptibility, nuclear forward scattering, and electrical resistivity measurements have been performed on polycrystalline Eu4Sr4Ga16Ge30, a type I clathrate that has divalent strontium and europium ions encapsulated within a Ga-Ge framework. These data are compared with those of type I clathrates Eu8Ga16Ge30 and Eu6Sr2Ga16Ge30. The ferromagnetic ordering of these Eu-containing clathrates is substantially altered by the incorporation of strontium, as compared to Eu8Ga16Ge30. Ferromagnetism, accompanied by a relatively large …
Identification Of The Binding Region Of The [2fe-2s] Ferredoxin In Stearoyl-Acyl Carrier Protein Desaturase: Insight Into The Catalytic Complex And Mechanism Of Action, Pablo Sobrado, Karen S. Lyle, Steven P. Kaul, Michelle M. Turco, Ida Arabshahi, Ashok Marwah, Brian G. Fox
Identification Of The Binding Region Of The [2fe-2s] Ferredoxin In Stearoyl-Acyl Carrier Protein Desaturase: Insight Into The Catalytic Complex And Mechanism Of Action, Pablo Sobrado, Karen S. Lyle, Steven P. Kaul, Michelle M. Turco, Ida Arabshahi, Ashok Marwah, Brian G. Fox
Chemistry Faculty Research & Creative Works
Stearoyl-acyl carrier protein desaturase (Δ9D) catalyzes the O 2 and 2e- dependent desaturation of stearoyl-acyl carrier protein (18:0-ACP) to yield oleoyl-ACP (18:1-ACP). The 2e- are provided by essential interactions with reduced plant-type [2Fe-2S] ferredoxin (Fd). We have investigated the protein-protein interface involved in the Fd-Δ9D complex by the use of chemical cross-linking, site-directed mutagenesis, steady-state kinetic approaches, and molecular docking studies. The treatment of the different proteins with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide and N-hydroxy succinimide revealed that carboxylate residues from Fd and lysine residues from Δ9D contribute to cross-linking. The single substitutions of K60A, K56A, and K230A on Δ9D decreased the k …
Macrocyclic Antibiotics As Separation Agents, Daniel W. Armstrong
Macrocyclic Antibiotics As Separation Agents, Daniel W. Armstrong
Chemistry Faculty Research & Creative Works
Macrocyclic antibiotics having ring structures with at least 10 members act as separation agents in crystallization, precipitation, filtration, electrophoresis, and chromatography. The macrocyclic antibiotics include ansamacrolides, macrolides, macrocyclic peptides, polyenes and derivatives thereof. The process has been found to be especially advantageous for separation of optical isomers by electrophoresis and chromatography.
Nanometal Containing Nanocomposites And Photolithographic Polyaniline Nanofibers, Frank D. Blum, Sunil K. Pillalamarri, Lalani K. Werake, J. Greg Story, Massimo F. Bertino, Akira Tokuhiro
Nanometal Containing Nanocomposites And Photolithographic Polyaniline Nanofibers, Frank D. Blum, Sunil K. Pillalamarri, Lalani K. Werake, J. Greg Story, Massimo F. Bertino, Akira Tokuhiro
Chemistry Faculty Research & Creative Works
A report on recent progress from our laboratories on the nanostructures produced from novel synthesis techniques will be discussed. Using high-energy radiation (γ-rays) we have been able to produce conducting polymer nanofibers and nanorods of polyaniline and polypyrrole without the use of a separate template or capping agent. This technique has been extended, with the addition of metal ions, to a "one pot" synthesis, producing conducting nanocomposites. These nanocomposites contain metal nanoparticles which decorate the conducting nanofibers. We have also recently shown that these systems can be photopatterned to produce novel structures. We believe that these systems will be useful …
Reliable Electron Affinities Of Perfluorocyclopropane And Perfluorocyclobutane From Convergent Ab Initio Computations, Adel M. Elsohly, Macey L. Renault, Gregory S. Tschumper
Reliable Electron Affinities Of Perfluorocyclopropane And Perfluorocyclobutane From Convergent Ab Initio Computations, Adel M. Elsohly, Macey L. Renault, Gregory S. Tschumper
Chemistry Faculty Research & Creative Works
To resolve discrepancies concerning the magnitude of the electron affinities of perfluoro cyclopropane and perfluorocyclobutane, quantum chemical calculations have been carried out with the MP2 and CCSD(T), methods in conjunction with augmented correlation consistent basis sets (aug-cc-pVX Z, X = D, T, Q). Though no experimental values have been found for perfluoro cyclopropane, we estimate its electron affinity to be 0.17 eV (0.00 eV without zero-point vibrational energy corrections). In addition, determination of the electron affinity of perfluorocyclobutane (0.61 and 0.44 eV with and without zero-point vibrational energy corrections, respectively) is in good agreement with experimental values reported by Miller …
(±)-1-Methyl-1,3,6-Triphenyl-7-(2-Phenylpropenyl)-1, 2-Dihydronaphthalene, Yongqiang Sui, Charles Leslie Barnes, Rainer Glaser
(±)-1-Methyl-1,3,6-Triphenyl-7-(2-Phenylpropenyl)-1, 2-Dihydronaphthalene, Yongqiang Sui, Charles Leslie Barnes, Rainer Glaser
Chemistry Faculty Research & Creative Works
The crystal structure of the title compound, C38H32, presents a novel framework that combines the functionalities of a 1,6-diarene-substituted 1,2-dihydronaphthalene (DHN) with a 1,4-distyrylbenzene (DSB) to form a crossed bis-diarene. The lamellar crystal structure is held together by arene-arene interactions. While the orientations of the phenyl rings of the DSB units alternate within both the R and the S substructures, the homochiral substructures feature opposing polarity along the long axes of the DHN-based diarenes.
Molecular Mass And Dynamics Of Poly(Methyl Acrylate) In The Glass Transition Region, Burak Metin, Frank D. Blum
Molecular Mass And Dynamics Of Poly(Methyl Acrylate) In The Glass Transition Region, Burak Metin, Frank D. Blum
Chemistry Faculty Research & Creative Works
The segmental dynamics of bulk poly(methyl acrylate) (PMA) were studied as a function of molecular mass in the glass-transition region using 2H NMR and modulated differential scanning calorimetry (MDSC). Quadrupole-echo 2H NMR spectra were obtained for four samples of methyl-deuterated PMA-d3 with different molecular masses. The resulting spectra were fit using superpositions of simulated spectra generated from the MXQET simulation program, based on a model incorporating nearest-neighbor jumps from positions on the vertices of a truncated icosahedron (soccer-ball shape). The lower molecular-mass samples, influenced by the presence of more chain ends, showed more heterogeneity (broader distribution) and lower glass transitions …
Segmental Mobility Of Chain Ends In Poly(Methyl Acrylate)-D3, Burak Metin, Frank D. Blum
Segmental Mobility Of Chain Ends In Poly(Methyl Acrylate)-D3, Burak Metin, Frank D. Blum
Chemistry Faculty Research & Creative Works
Better control of polymeric materials can be achieved with a thorough understanding of the dynamics of their constituents. In the present study, we consider polymer chains as composed of chain middles and chain ends. Even though chain ends do not comprise much of the sample by mass, they may play a crucial role in the ultimate properties of the polymers. Although chain ends have been assigned a higher mobility, as compared to chain middles, there have not been a large number of experimental studies that directly probe their mobility. Among those, the studies of Kitahara et al.1 and Miwa et …
Synthesis And Thermal Behavior Of Poly(Methyl Acrylate) Attached To Silica By Surface-Initiated Atrp, Manikantan B. Nair, Frank D. Blum
Synthesis And Thermal Behavior Of Poly(Methyl Acrylate) Attached To Silica By Surface-Initiated Atrp, Manikantan B. Nair, Frank D. Blum
Chemistry Faculty Research & Creative Works
The modification of the surface of an object dictates the response of the object to an external environment.1 Surface-modified materials and nanoparticles have attracted immense interest due to the various desirable electronic, optical and magnetic properties they possess.2 Silica is widely used as an inorganic filler. Surface modification of the silica, with a variety of organic moieties, facilitates the utilization of silica in conjunction with organic systems. The resulting organic/inorganic hybrid materials have significant potential applications. This work reports the synthesis and characterization of modified silica, and poly(methyl acrylate) attached to the modified silica. An observation of the thermal behavior …
Effect Of Processing Conditions On Chemical Makeup Of Di-Isocyanate Crosslinked Silica Aerogels, Mary Ann B. Meador, Nicholas Leventis, Lynn A. Capadona, Plousia Vassilaras
Effect Of Processing Conditions On Chemical Makeup Of Di-Isocyanate Crosslinked Silica Aerogels, Mary Ann B. Meador, Nicholas Leventis, Lynn A. Capadona, Plousia Vassilaras
Chemistry Faculty Research & Creative Works
Sol-gel derived silica aerogels are attractive candidates for many unique thermal, optical, catalytic, and chemical applications1 because of their low density and high mesoporosity. However, their inherent fragility has restricted their use to, for example, insulation in extreme temperature environments such as Mars. We have previously reported crosslinking the mesoporous silica structure of an aerogel with di-isocyanates reacted with silanols on the surface,2,3 or epoxies reacting with an amine decorated silica surface.4 Either approach has been shown to significantly increase the strength of the aerogel with only a small effect on density or porosity. Thus, these hybrid materials may be …