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Analysis Of The Electron Withdrawing Capability Of Acetylene Groups For Promoting Nucleophilic Aromatic Substitution, Eric D. Braunstein 2010 Colby College

Analysis Of The Electron Withdrawing Capability Of Acetylene Groups For Promoting Nucleophilic Aromatic Substitution, Eric D. Braunstein

Honors Theses

It is well known that electron withdrawing groups, such as nitro or carbonyl groups, activate benzene rings for nucleophilic aromatic substitution. However, little research has been done to investigate the electron withdrawing capability of acetylene groups for substitution of aromatic halides. Experimental and computational investigations on the reactivity of halogenated phenylacetylenes with oxygen and other nucleophiles will be described.


Variation Of Growth Morphology With Chemical Composition Of Terraces: Ag On A Twofold Surface Of A Decagonal Al-Cu-Co Quasicrystal, T. Duguet, Barış Ünal, Yong Han, James W. Evans, J. Ledieu, Cynthia J. Jenks, J.-M. Dubois, V. Fournée, Patricia A. Thiel 2010 Institut Jean Lamour

Variation Of Growth Morphology With Chemical Composition Of Terraces: Ag On A Twofold Surface Of A Decagonal Al-Cu-Co Quasicrystal, T. Duguet, Barış Ünal, Yong Han, James W. Evans, J. Ledieu, Cynthia J. Jenks, J.-M. Dubois, V. Fournée, Patricia A. Thiel

Chemistry Publications

Growth of Ag thin films on the twofold surface of a decagonal Al-Cu-Co quasicrystal is characterized by scanning tunneling microscopy, at different temperatures, and for coverages ranging from submonolayer to 11 monolayers. From prior work, three types of clean surface terraces are known to exist. By correlation with a bulk structural model, the major difference between them lies in their transition-metal (TM) content, two being aluminum-rich (0 and 15 at. % TM) and one being TM-rich (40–50 at. % TM). The present article focuses on understanding the difference between Ag film morphologies on these terminations, in terms of their chemical content ...


Formation And Coarsening Of Ag(110) Bilayer Islands On Nial(110): Stm Analysis And Atomistic Lattice-Gas Modeling, Yong Han, Barış Ünal, Dapeng Jing, Feili Qin, Cynthia J. Jenks, Da-Jiang Liu, Patricia A. Thiel, James W. Evans 2010 Iowa State University

Formation And Coarsening Of Ag(110) Bilayer Islands On Nial(110): Stm Analysis And Atomistic Lattice-Gas Modeling, Yong Han, Barış Ünal, Dapeng Jing, Feili Qin, Cynthia J. Jenks, Da-Jiang Liu, Patricia A. Thiel, James W. Evans

Chemistry Publications

Scanning tunneling microscopy analysis of the initial stages of film growth during deposition of Ag on NiAl(110) reveals facile formation of bilayer Ag(110) islands at temperatures of 130 K and above. Annealing subsequent to deposition at 130 K induces coarsening of the bilayer island distribution. The thermodynamic driving force for bilayer island formation reflects a lower relative surface energy for films of even layer thicknesses. This feature derives from quantum size effects due to electron confinement in the Ag film. The kinetics of island formation and relaxation is controlled by terrace and edge-diffusion barriers, detachment barriers, interlayer diffusion ...


Low-Temperature Adsorption Of H2s On Ag(111), Selena M. Russell, Da-Jiang Liu, Maki Kawai, Yousoo Kim, Patricia A. Thiel 2010 Iowa State University

Low-Temperature Adsorption Of H2s On Ag(111), Selena M. Russell, Da-Jiang Liu, Maki Kawai, Yousoo Kim, Patricia A. Thiel

Chemistry Publications

H2S forms a rich variety of structures on Ag(111) at low temperature and submonolayer coverage. The molecules decorate step edges, exist as isolated entities on terraces, and aggregate into clusters and islands, under various conditions. One type of island exhibits a (×)R25.3° unit cell. Typically, molecules in the clusters and islands are separated by about 0.4 nm, the same as the S–S separation in crystalline H2S. Density functional theory indicates that hydrogen-bonded clusters contain two types of molecules. One is very similar to an isolated adsorbed H2S molecule, with both ...


Adsorbate-Enhanced Transport Of Metals On Metal Surfaces: Oxygen And Sulfur On Coinage Metals, Patricia A. Thiel, Mingmin Shen, Da-Jiang Liu, James W. Evans 2010 Iowa State University

Adsorbate-Enhanced Transport Of Metals On Metal Surfaces: Oxygen And Sulfur On Coinage Metals, Patricia A. Thiel, Mingmin Shen, Da-Jiang Liu, James W. Evans

Chemistry Publications

Coarsening (i.e., ripening) of single-atom-high, metal homoepitaxial islands provides a useful window on the mechanism and kinetics of mass transport at metal surfaces. This article focuses on this type of coarsening on the surfaces of coinage metals (Cu, Ag, Au), both clean and with an adsorbed chalcogen (O, S) present. For the clean surfaces, three aspects are summarized: (1) the balance between the two major mechanisms—Ostwald ripening (the most commonly anticipated mechanism) and Smoluchowski ripening—and how that balance depends on island size; (2) the nature of the mass transport agents, which are metal adatoms in almost all ...


K23au12sn9—An Intermetallic Compound Containing A Large Gold−Tin Cluster: Synthesis, Structure, And Bonding, Bin Li, Sung-Jin Kim, Gordon J. Miller, John D. Corbett 2010 Iowa State University

K23au12sn9—An Intermetallic Compound Containing A Large Gold−Tin Cluster: Synthesis, Structure, And Bonding, Bin Li, Sung-Jin Kim, Gordon J. Miller, John D. Corbett

Chemistry Publications

A polyanionic unit {Au12Sn9} with a novel “corrugated sheet” shape occurs in K23Au12Sn9. The compound was obtained by fusion of the pure elements in tantalum ampules at high temperatures followed by programmed cooling, and the structure was determined by X-ray diffraction: I4̅2m (No. 121), a = 20.834(3), c = 6.818(1) Å, Z = 2. The large heteroatomic cluster has D2d point symmetry and features a central four bonded (4b-) Sn, eight 3b- or 2b-Sn on the perimeter, and 24 linking nearly linear ...


Pd2.28(1)Zn10.37(1)Al0.35(1), A Ternary Y-Brass-Type Structure, Srinivasa Thimmaiah, Gordon J. Miller 2010 Iowa State University

Pd2.28(1)Zn10.37(1)Al0.35(1), A Ternary Y-Brass-Type Structure, Srinivasa Thimmaiah, Gordon J. Miller

Chemistry Publications

No abstract provided.


Influence Of Y Substitutions On The Magnetism Of Gd5ge4, Durga Paudyal, Yaroslav Mudryk, Vitalij K. Pecharsky, Sumohan Misra, Gordon J. Miller, Karl A. Gschneidner Jr. 2010 Iowa State University

Influence Of Y Substitutions On The Magnetism Of Gd5ge4, Durga Paudyal, Yaroslav Mudryk, Vitalij K. Pecharsky, Sumohan Misra, Gordon J. Miller, Karl A. Gschneidner Jr.

Chemistry Publications

The interrelation between the specific crystallographic positions and their influence on the magnetism of neighboring atoms is examined from first principles electronic structure calculations using the Gd5Ge4 compound as a model system. The predicted preferences of the specific occupations by nonmagnetic yttrium atoms and the resulting magnetism of substituted Gd5Ge4 have been confirmed, respectively, by single crystal x-ray diffraction and magnetization experiments.


Structural And Magnetic Characteristics Of Gd5gaxsi4−X, Hui Wang, Sumohan Misra, Fei Wang, Gordon J. Miller 2010 Iowa State University

Structural And Magnetic Characteristics Of Gd5gaxsi4−X, Hui Wang, Sumohan Misra, Fei Wang, Gordon J. Miller

Chemistry Publications

A crystallographic study and theoretical analysis of the Si/Ga site preferences in the Gd5GaxSi4−x series is presented. Gd5GaxSi4−x adopt the orthorhombic Gd5Si4-type structure (space group Pnma, Z = 4) with a maximum Ga content near x = 1.00, as determined by single crystal and powder X-ray diffraction. Refinements from single crystal X-ray diffraction studies of the three independent sites for Si/Ga atoms in the asymmetric unit (interslab T1, intraslab T2 and T3) reveal partial mixing of these elements, with a clear preference for ...


Controlling Magnetism Of A Complex Metallic System Using Atomic Individualism, Yaroslav Mudryk, Durga Paudyal, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., Sumohan Misra, Gordon J. Miller 2010 Iowa State University

Controlling Magnetism Of A Complex Metallic System Using Atomic Individualism, Yaroslav Mudryk, Durga Paudyal, Vitalij K. Pecharsky, Karl A. Gschneidner Jr., Sumohan Misra, Gordon J. Miller

Chemistry Publications

When the complexity of a metallic compound reaches a certain level, a specific location in the structure may be critically responsible for a given fundamental property of a material while other locations may not play as much of a role in determining such a property. The first-principles theory has pinpointed a critical location in the framework of a complex intermetallic compound—Gd5Ge4—that resulted in a controlled alteration of the magnetism of this compound using precise chemical tools.


Rhombohedrally Distorted Γ-Brasses Cr1−Xfexga, Hyujin Ko, Olivier Gourdon, Delphine Gout, Eun-Deok Mun, Srinivasa Thimmaiah, Gordon J. Miller 2010 Iowa State University

Rhombohedrally Distorted Γ-Brasses Cr1−Xfexga, Hyujin Ko, Olivier Gourdon, Delphine Gout, Eun-Deok Mun, Srinivasa Thimmaiah, Gordon J. Miller

Chemistry Publications

A series of rhombohedrally distorted γ-brass structures containing a mixture of magnetically active 3d elements, Cr and Fe, Cr1−xFexGa, is investigated crystallographically. These structures consist of chains of trans-face-sharing Ga-centered transition metal icosahedra. Neutron powder diffraction specifically on Cr0.5Fe0.5Ga, which could be prepared as a single phase material, gave lattice constants (11 K) a = 12.5172(2) Å and c = 7.8325(2) Å and a refined composition of Cr0.502(6)Fe0.498Ga = Cr6.523Fe6.477Ga13 and revealed partial ordering ...


Molecular Dynamics Simulations Of Human Quadruplexes In K+ Solution And The Role Of The Carboxyl Terminus Of Bacteriorhodopsin In Protein Stability, Farah Rezae 2010 Seton Hall University

Molecular Dynamics Simulations Of Human Quadruplexes In K+ Solution And The Role Of The Carboxyl Terminus Of Bacteriorhodopsin In Protein Stability, Farah Rezae

Seton Hall University Dissertations and Theses (ETDs)

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Icosahedral B12-Containing Core–Shell Structures Of B80, Hui Li, Nan Shao, Bo Shang, Lan-Feng Yuan, Jinlong Yang, Xiao Cheng Zeng 2010 University of Nebraska-Lincoln

Icosahedral B12-Containing Core–Shell Structures Of B80, Hui Li, Nan Shao, Bo Shang, Lan-Feng Yuan, Jinlong Yang, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Low-lying icosahedral (Ih) B12-containing structures of B80 are explored, and a number of core–shell isomers are found to have lower energy than the previous predicted B80 fullerene. The structural transformation of boron clusters from tubular structure to core–shell structure may occur at a critical size less than B80.


Graphene-Like Bilayer Hexagonal Silicon Polymorph, Jaeil Bai, Hideki Tanaka, Xiao Cheng Zeng 2010 University of Nebraska-Lincoln

Graphene-Like Bilayer Hexagonal Silicon Polymorph, Jaeil Bai, Hideki Tanaka, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

We present molecular dynamics simulation evidence for a freezing transition from liquid silicon to quasi-twodimensional (quasi-2D) bilayer silicon in a slit nanopore. This new quasi-2D polymorph of silicon exhibits a bilayer hexagonal structure in which the covalent coordination number of every silicon atom is four. Quantum molecular dynamics simulations show that the stand-alone bilayer silicon (without the confinement) is still stable at 400 K. Electronic band-structure calculations suggest that the bilayer hexagonal silicon is a quasi-2D semimetal, similar to a graphene monolayer, but with an indirect zero band gap.


The Effect Of Ion-Pairing On The Open Circuit Potential Of 3-Mercaptoproprionic Acid Modified Gold Electrodes, Mark Anderson, Alice Harper 2009 Kennesaw State University

The Effect Of Ion-Pairing On The Open Circuit Potential Of 3-Mercaptoproprionic Acid Modified Gold Electrodes, Mark Anderson, Alice Harper

Mark R. Anderson

Open circuit potential (OCP) measurement is used to monitor the charge of a monolayer of 3-mercaptopropionic acid. OCP is determined by the concentrations of the reduced and oxidized forms of a redox couple in the solution adjacent to the modified interface. OCP values were monitored in the presence of the one-electron redox couple Fe(CN)63-/4- as a function of solution pH. The OCP measured at basic pHs was different from the acidic OCP due to differences in electrostatic interactions between the interface and the redox species as described by the Nernst equation. The influence of ion-pairing with the ...


Kinetic And Mechanistic Studies Of The Deuterium Exchange In Classical Keto−Enol Tautomeric Equilibrium Reactions, Mark Waner, Michael Nichols 2009 John Carroll University

Kinetic And Mechanistic Studies Of The Deuterium Exchange In Classical Keto−Enol Tautomeric Equilibrium Reactions, Mark Waner, Michael Nichols

Mark J. Waner

An extension of the classic keto−enol tautomerization of β-dicarbonyl compounds into a kinetic analysis of deuterium exchange is presented. It is shown that acetylacetone and ethyl acetoacetate undergo nearly complete deuterium exchange of the α-methylene carbon when dissolved in methanol-d4. The extent of deuteration may be monitored via NMR spectroscopy as a function of time. A mechanism for deuterium exchange is presented and shown to be consistent with a consecutive first-order process. The data for acetylacetone are consistent with steady-state kinetics, whereas those of ethyl acetoacetate illustrate nonsteady-state behavior, offering an accessible example where students might collect and analyze ...


Cyclohexane Oxidation And Cyclohexyl Hydroperoxide Decomposition By Poly(4-Vinylpyridine-Co-Divinylbenzene) Supported Cobalt And Chromium Complexes, Zeljko D. Cupic 2009 Institute of Chemistry, Technology and Metallurgy

Cyclohexane Oxidation And Cyclohexyl Hydroperoxide Decomposition By Poly(4-Vinylpyridine-Co-Divinylbenzene) Supported Cobalt And Chromium Complexes, Zeljko D. Cupic

Zeljko D Cupic

No abstract provided.


Interdependence Of In-Cell Xenon Density And Temperature During Rb/129xe Spin-Exchange Optical Pumping Using Vhg-Narrowed Laser Diode Arrays, Nicholas Whiting, Panayiotis Nikolaou, Neil A. Eschmann, Michael J. Barlow, Boyd M. Goodson 2009 Rowan University

Interdependence Of In-Cell Xenon Density And Temperature During Rb/129xe Spin-Exchange Optical Pumping Using Vhg-Narrowed Laser Diode Arrays, Nicholas Whiting, Panayiotis Nikolaou, Neil A. Eschmann, Michael J. Barlow, Boyd M. Goodson

Nicholas Whiting

The 129Xe nuclear spin polarization (PXe) that can be achieved via spin-exchange optical pumping (SEOP) is typically limited at high in-cell xenon densities ([Xe]cell), due primarily to corresponding reductions in the alkali metal electron spin polarization (e.g. PRb) caused by increased non-spin-conserving Rb–Xe collisions. While demonstrating the utility of volume holographic grating (VHG)-narrowed lasers for Rb/129Xe SEOP, we recently reported [P. Nikolaou et al., JMR 197 (2009) 249] an anomalous dependence of the observed PXe on the in-cell xenon partial pressure (pXe), wherein PXe values were abnormally low at decreased pXe, peaked at moderate pXe ...


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