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2005

Faculty Publications

Chemistry

Articles 1 - 18 of 18

Full-Text Articles in Physical Sciences and Mathematics

Isobaric Analog States As A Tool For Spectroscopy Of Exotic Nuclei, G. V. Rogachev, A. A. Aprahamian, F. D. Becchetti, P. Boutachkov, Y. Chen, G. Chubarian, P. A. Deyoung, A. Fomichev, V. Z. Goldberg, M. S. Golovkov, J. J. Kolata, Yu. Ts. Oganessian, Graham F. Peaslee, M. Quinn, A. Rodin, B. B. Skorodumov, R. S. Slepnev, G. Ter-Akopian, W. H. Trzaska, A. Wohr, R. Wolski Dec 2005

Isobaric Analog States As A Tool For Spectroscopy Of Exotic Nuclei, G. V. Rogachev, A. A. Aprahamian, F. D. Becchetti, P. Boutachkov, Y. Chen, G. Chubarian, P. A. Deyoung, A. Fomichev, V. Z. Goldberg, M. S. Golovkov, J. J. Kolata, Yu. Ts. Oganessian, Graham F. Peaslee, M. Quinn, A. Rodin, B. B. Skorodumov, R. S. Slepnev, G. Ter-Akopian, W. H. Trzaska, A. Wohr, R. Wolski

Faculty Publications

Spectroscopy of neutron rich exotic isotopes via their isobaric analog states (IAS) in less exotic nuclei is discussed. Several different experimental techniques, which can be applied to search for IAS of exotic isotopes, are described. Successful application of these techniques to the studies of heavy helium isotopes7He and 9He led to the observation of unknown IAS in 7Li and 9Li. Spectroscopic information for these states were obtained, and implication of these findings to the structure of 7,9He is considered.

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Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz Nov 2005

Semiclassical Nonadiabatic Dynamics Using A Mixed Wave-Function Representation, Sophya Garashchuk, Vitaly A. Rassolov, George C. Schatz

Faculty Publications

Nonadiabatic effects in quantum dynamics are described using a mixed polar/coordinate space representation of the wave function. The polar part evolves on dynamically determined potential surfaces that have diabatic and adiabatic potentials as limiting cases of weak localized and strong extended diabatic couplings. The coordinate space part, generalized to a matrix form, describes transitions between the surfaces. Choice of the effective potentials for the polar part and partitioning of the wave function enables one to represent the total wave function in terms of smooth components that can be accurately propagated semiclassically using the approximate quantum potential and small basis sets. …

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Semiconductor Nanowire Laser And Nanowire Waveguide Electro-Optic Modulators, Andrew B. Greytak, Carl J. Barrelet, Yat Li, Charles M. Lieber Oct 2005

Semiconductor Nanowire Laser And Nanowire Waveguide Electro-Optic Modulators, Andrew B. Greytak, Carl J. Barrelet, Yat Li, Charles M. Lieber

Faculty Publications

Electric field modulation of visible and ultraviolet nanoscale lasers consisting of single CdS or GaN nanowires has been achieved using integrated, microfabricated electrodes. Modulation of laser emission intensity is achieved with no detectable change in the laser wavelength. The devices can also be operated below the lasing threshold to modulate the intensity of light propagating within the nanowire waveguide. Studies of the electric field dependence in devices of varied geometry indicate that modulation is due to an electroabsorption mechanism. These findings expand opportunities for multicolor, nanowire-based photonic devices and circuits.

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Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato)Copper(Ii)]-Μ-1,4-Di-4-Pyridyl-2,3-Diazabuta-1,3-Diene], William J. Perkins, Tamara Maxwell, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye Sep 2005

Catena-Poly[[Bis(Α-Thenoyltrifluoroacetonato)Copper(Ii)]-Μ-1,4-Di-4-Pyridyl-2,3-Diazabuta-1,3-Diene], William J. Perkins, Tamara Maxwell, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye

Faculty Publications

In the one-dimensional title polymer, [Cu(C8H4F3O2S)2(C12H10N4)]n or [Cu(L)2(tta)2] [tta is -thenoyltrifluoroacetonato and L is 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene], Cu2+ lies on a center of inversion. It is axially coordinated by two pyridyl N atoms from two different L ligands and equatorially coordinated by four O atoms from two chelating tta ligands. The ligand L propagates the one-dimensional chain structure by serving as a bridging ligand between two Cu octahedra via Cu-N coordinate bonds.

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Quantum Amplified Isomerization:  A New Concept For Polymeric Optical Materials, Jason G. Gillmore, J. D. Neiser, K. A. Mcmanus, Y. Roh, G. W. Dombrowski, T. G. Brown, J. P. Dinnocenzo, S. Farid, D. R. Robello Sep 2005

Quantum Amplified Isomerization:  A New Concept For Polymeric Optical Materials, Jason G. Gillmore, J. D. Neiser, K. A. Mcmanus, Y. Roh, G. W. Dombrowski, T. G. Brown, J. P. Dinnocenzo, S. Farid, D. R. Robello

Faculty Publications

The preparation and evaluation of a new class of photoresponsive polymers are described on the basis of a process called quantum amplified isomerization (QAI). The QAI process utilizes photoinitiated, cation radical isomerization chemistry in a polymeric medium. Two classes of materials are described:  one where the QAI reactant is molecularly doped in the polymer matrix and another where the reactant is part of a functionalized polymer. Quantum yield experiments demonstrate that the isomerization reaction can proceed by a chain process with modest efficiencies. Photochemical conversion experiments show that high extents of conversion of the QAI reactants are possible. The rate …

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Doppler Shift As A Tool For Studies Of Resonant (P,N) Reactions With Ribs: Spectroscopy Of 7he, P. Boutachkov, G. V. Rogachev, V. Z. Goldberg, A. Aprahamian, F. D. Becchetti, J. P. Bychowski, Y. Chen, G. Chubarian, P. A. Deyoung, J. J. Kolata, L. O. Lamm, Graham F. Peaslee, M. Quinn, B. B. Skorodumov, A. Wöhr Sep 2005

Doppler Shift As A Tool For Studies Of Resonant (P,N) Reactions With Ribs: Spectroscopy Of 7he, P. Boutachkov, G. V. Rogachev, V. Z. Goldberg, A. Aprahamian, F. D. Becchetti, J. P. Bychowski, Y. Chen, G. Chubarian, P. A. Deyoung, J. J. Kolata, L. O. Lamm, Graham F. Peaslee, M. Quinn, B. B. Skorodumov, A. Wöhr

Faculty Publications

We report on a new methods for studies of neutron rich systems through resonant (p,n) reaction with radioactive ion beams. A specific example of the spectroscopy of 7He and future application of the proposed methods are discussed.

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A-Stripping Reactions With Exotic Nuclei: 12c7be,3he)16o, H. Amro, F. D. Becchetti, Yu Chen, H. Jiang, M. Ojaruega, H. C. Griffin, J. J. Kolata, B. B. Skorodumov, J. D. Hinnefeld, Graham F. Peaslee Sep 2005

A-Stripping Reactions With Exotic Nuclei: 12c7be,3he)16o, H. Amro, F. D. Becchetti, Yu Chen, H. Jiang, M. Ojaruega, H. C. Griffin, J. J. Kolata, B. B. Skorodumov, J. D. Hinnefeld, Graham F. Peaslee

Faculty Publications

The 12C(7Be,3He)16O reaction has been studied at E(7Be)=34 MeV. At this energy this Reaction exhibits a high selectivity for populating known α‐cluster states in 16O (Jπ = 0+,3−,2+,1−,4+, and 6+). The angular distributions for the 0+,3−,2+,1−, and 4+ levels are obtained at forward angles. Likewise, large reaction rates were measured for the 3He transfer channel, i.e. 12C(7Be,α)15O

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Tris(1,10-Phenanthroline)Cobalt(Ii) Triiodide, Meredith A. Tershany, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye Aug 2005

Tris(1,10-Phenanthroline)Cobalt(Ii) Triiodide, Meredith A. Tershany, Andrea M. Goforth, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye

Faculty Publications

The asymmetric unit of the title compound, [Co(C12H8N2)3](I3)2, contains one [Co(1,10-phenanthroline)3]2+ cation, half each of two centrosymmetric triiodide anions, and one complete triiodide anion. The title compound was synthesized solvothermally from Co(NO3)2, 1,10-phenanthroline, and SnI2, where the SnI2 reagent serves only as a source of I atoms.

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A Modified Poisson–Boltzmann Analysis Of The Capacitance Behavior Of The Electric Double Layer At Low Temperatures, Douglas Henderson, L. B. Bhuiyan, C. W. Outhwaite Jul 2005

A Modified Poisson–Boltzmann Analysis Of The Capacitance Behavior Of The Electric Double Layer At Low Temperatures, Douglas Henderson, L. B. Bhuiyan, C. W. Outhwaite

Faculty Publications

The modified Poisson–Boltzmann theory is used to analyze the anomalous behavior of the electric double layer capacitance for small surface charge at low temperatures and densities. Good agreement is found with simulation and recent density-functional theory results. Negative adsorption is also found in line with theory and simulation. An unsatisfactory feature is the relatively poor structure in this region due to the inherent approximations in the theory. This feature is unimportant in relation to the capacitance results but has implications when calculating adsorption properties.

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Hard-Sphere Radial Distribution Function Again, Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak Jul 2005

Hard-Sphere Radial Distribution Function Again, Andrij Trokhymchuk, Douglas Henderson, Ivo Nezbeda, Jan Jirsak

Faculty Publications

A theoretically based closed-form analytical equation for the radial distribution function, g(r), of a fluid of hard spheres is presented and used to obtain an accurate analytic representation. The method makes use of an analytic expression for the short- and long-range behaviors of g(r), both obtained from the Percus-Yevick equation, in combination with the thermodynamic consistency constraint. Physical arguments then leave only three parameters in the equation of g(r) that are to be solved numerically, whereas all remaining ones are taken from the analytical solution of the Percus-Yevick equation.

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Tris(Ethylenediamine)Cobalt(Iii) Nonaiododibismuthate, Andrea M. Goforth, Rachael E. Hipp, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye Jul 2005

Tris(Ethylenediamine)Cobalt(Iii) Nonaiododibismuthate, Andrea M. Goforth, Rachael E. Hipp, Mark D. Smith, Leroy Peterson Jr., Hans-Conrad Zur Loye

Faculty Publications

The asymmetric unit of the title compound, [Co(C2H8N2)3][Bi2I9], crystallizes in the orthorhombic space group Cmc21. The asymmetric unit contains half of a [Co(en)3]3+ cation (en is ethylenediamine) and half of a [Bi2I9]3- anion. Both species are located on mirror planes, requiring the [Co(en)3]3+ cation to be present as a statistically disordered mixture of both enantiomeric forms. Crystals were grown solvothermally from an ethanol-water solvent mixture using rac-[Co(en)3]I3 and bismuth triiodide …

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Cyclopropylcarbinyl → Homoallyl-Type Ring Opening Of Ketyl Radical Anions. Structure/Reactivity Relationships And The Contribution Of Solvent/Counterion Reorganization To The Intrinsic Barrier, J. M. Tanko, Jason G. Gillmore, Robert Friedline, M'Hamed Chahma May 2005

Cyclopropylcarbinyl → Homoallyl-Type Ring Opening Of Ketyl Radical Anions. Structure/Reactivity Relationships And The Contribution Of Solvent/Counterion Reorganization To The Intrinsic Barrier, J. M. Tanko, Jason G. Gillmore, Robert Friedline, M'Hamed Chahma

Faculty Publications

Following a protocol developed by Mathivanan, Johnston, and Wayner (J. Phys. Chem. 1995, 99, 8190−8195), the radical anions of several cyclopropyl- and oxiranyl-containing carbonyl compounds were generated in an effort to measure the rate constants for their ring opening (ko) by laser flash photolysis. The results of these experiments are compared to those obtained from earlier electrochemical studies, and the combined data set is used to rationalize the kinetics of radical anion ring opening in a general context by using Savéant's theory pertaining to stepwise dissociative electron transfer (Acc. Chem. Res. 1993, 26, 455−461). Compared to cyclopropylcarbinyl → homoallyl rearrangements …

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Two-Neutron Transfer In The 6he + 209bi Reaction Near The Coulomb Barrier, Paul A. Deyoung, Patrick J. Mears, J. J. Kolata, E. F. Aguilera, F. D. Becchetti, Y. Chen, M. Cloughesy, H. Griffin, C. Guess, J. D. Hinnefeld, H. Jiang, Scott R. Jones, U. Khadka, D. Lizcano, E. Martinez-Quiroz, M. Ojaniega, Graham F. Peaslee, A. Pena, J. Reith, S. Vandendriessche, J. A. Zimmerman May 2005

Two-Neutron Transfer In The 6he + 209bi Reaction Near The Coulomb Barrier, Paul A. Deyoung, Patrick J. Mears, J. J. Kolata, E. F. Aguilera, F. D. Becchetti, Y. Chen, M. Cloughesy, H. Griffin, C. Guess, J. D. Hinnefeld, H. Jiang, Scott R. Jones, U. Khadka, D. Lizcano, E. Martinez-Quiroz, M. Ojaniega, Graham F. Peaslee, A. Pena, J. Reith, S. Vandendriessche, J. A. Zimmerman

Faculty Publications

The cross section for α-particle emission in the He6+Bi209 reaction at energies near the Coulomb barrier is remarkably large. Possible reactions that may produce the observed α particles include two-neutron transfer, one-neutron transfer, and direct projectile breakup. Each of these mechanisms results in a distinctive angular correlation between the α particle and the outgoing neutron(s). A neutron-α-particle coincidence experiment was performed to study two-neutron transfer to unbound states of Bi211. It is shown that approximately 55% of the observed α-particle yield at and beyond the grazing angle is because of this process. This is more than 2.5 times the fraction …

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Isobaric Analog States Of Neutron-Rich Nuclei. Doppler Shift As A Measurement Tool For Resonance Excitation Functions, P. Boutachkov, G. V. Rogachev, V. Z. Goldberg, A. Aprahamian, F. D. Becchetti, J. P. Bychowski, Y. Chen, G. Chubarian, P. A. Deyoung, J. J. Kolata, L. O. Lamm, Graham F. Peaslee, M. Quinn, B. B. Skorodumov, A. Wohr Apr 2005

Isobaric Analog States Of Neutron-Rich Nuclei. Doppler Shift As A Measurement Tool For Resonance Excitation Functions, P. Boutachkov, G. V. Rogachev, V. Z. Goldberg, A. Aprahamian, F. D. Becchetti, J. P. Bychowski, Y. Chen, G. Chubarian, P. A. Deyoung, J. J. Kolata, L. O. Lamm, Graham F. Peaslee, M. Quinn, B. B. Skorodumov, A. Wohr

Faculty Publications

We present a new approach for the measurement of resonance excitation functions of neutron-rich nuclei using Doppler shift information. Preliminary data from the first application of the method is presented in the spectroscopy studies of 7He isobaric analog states in 7Li.

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Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk Mar 2005

Semiclassical Nonadiabatic Dynamics With Quantum Trajectories, Vitaly A. Rassolov, Sophya V. Garashchuk

Faculty Publications

Dynamics based on quantum trajectories with approximate quantum potential is generalized to nonadiabatic systems and its semiclassical properties are discussed. The formulation uses the mixed polar-coordinate space representation of a wave function. The polar part describes the overall time evolution of the wave-function components semiclassically using the single-surface approximate quantum potential. The coordinate part represents a complex“population” amplitude, which in case of localized coupling can be solved for quantum mechanically in an efficient manner. In the high-energy regime this is accomplished by using a small basis determined by the coupling between surfaces. An illustration is given for a typical curve-crossing …

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Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda Feb 2005

Temperature Dependence Of The Double Layer Capacitance For The Restricted Primitive Model Of An Electrolyte Solution From A Density Functional Approach, Douglas Henderson, J. Reszko-Zygmunt, Stefan Sokolowski, Dezso Boda

Faculty Publications

We apply a different version of the density functional theory, given by Pizio, Patrykiejew, and Sokolowski [J. Chem. Phys. 121, 11957 (2004)], for a nonuniform restricted primitive model of an electrolyte solution to evaluate the temperature dependence of the capacitance of an electric double layer. We show that this theory is capable of reproducing the computer simulation data at a quantitative level. In particular, the reversal of the temperature dependence of the capacitance at low temperatures is predicted. This phenomenon has been difficult to predict from theory. Further, this theory also leads to an accurate description of the double layer …

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Novel Cyanine-Amp Conjugates For Efficient 5' Rna Fluorescent Labeling By One-Step Transcription And Replacement Of [γ-32P] Atp In Rna Structural Investigation, Na Li, Changjun Yu, Faqing Huang Jan 2005

Novel Cyanine-Amp Conjugates For Efficient 5' Rna Fluorescent Labeling By One-Step Transcription And Replacement Of [γ-32P] Atp In Rna Structural Investigation, Na Li, Changjun Yu, Faqing Huang

Faculty Publications

Two novel fluorescent cyanine-AMP conjugates, F550/570 and F650/670, have been synthesized to serve as transcription initiators under the T7 φ2.5 promoter. Efficient fluorophore labeling of 5′ RNA is achieved in a single transcription step by including F550/570 and F650/670 in the transcription solution. The current work makes fluorescently labeled RNA readily available for broad applications in biochemistry, molecular biology, structural biology and biomedicine. In particular, site-specifically fluorophore-labeled large RNAs prepared by the current method may be used to investigate RNA structure, folding and mechanism by various fluorescence techniques. In addition, F550/570 and F650/670 may replace [γ-32P]ATP to prepare …

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Differential Tethering Of Log Phase Trypanosoma Brucei Onto Chemically Distinct Surfaces, Darrell R. Fry, Lydia Archuleta, Ashley Dunham, Justin Rains Jan 2005

Differential Tethering Of Log Phase Trypanosoma Brucei Onto Chemically Distinct Surfaces, Darrell R. Fry, Lydia Archuleta, Ashley Dunham, Justin Rains

Faculty Publications

Our long-term objective is to understand and model the motility of T. brucei. Obtaining high quality images of T. brucei that allow one to differentiate between cell body movement and flagallar movement is difficult with T. brucei because the flagellum is attached along the cell body. Currently, our approach his to tether T. brucei onto a microscope friendly surface. The contributions to the ISIS our progress to date. Specifically, we look at the adhesion density of T. brucei to numerous microscope friendly surfaces and at the optimum adhesion conditions for T. brucei.

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