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226 Armentrout, Peter B.Guided ion beam studies of the reactions of Nin+ (n=2-18) with O2: nickel cluster oxide and dioxide bond energiesThe kinetic energy dependences of the reactions of Nin + (n=2 - 18) with O2 are studied in a guided ion beam tandem mass spectrometer. A variety of NimO2+, NimO+, and Nim+ product ions, where mMetal clusters; Nickel oxide; Nickel dioxide; Bond energies; Collision-induced dissociation; Exothermic reactions2003
227 Armentrout, Peter B.Kinetic energy dependence of association reactions. A new thermokinetic method for large systemsThe reactions of bare alkali metal ions (M+5Li+, Na+, or K+) with dimethoxyethane (CH3OCH2CH2OCH3 , (DXE) are studied using guided ion beam tandem mass spectrometry. The bimolecular reaction forms an associative M1(DXE) complex that is long-lived and dissociates back to the reactants. The kinetic en...Collision-induced dissociation; Association reactions; Bond energies; Dimethoxyethane; Alkali metal ions2003
228 Miller, Joel Steven; Epstein, Arthur J.Anomalous magnetoresistance in high-temperature organic-based magnetic seminconducting V(TCNE)x filmsAnomalous positive magnetoresistance (MR) in high temperature organic-based magnet V(TCNE)x (TCNE=tetracynoethylene) thin films is reported. MR increases linearly with applied magnetic field and shows a maximum at the ferrimagnetic ordering temperature. The suggested roles of oppositely spin pola...Spin; Ferrimagnetic; Resistance2003
229 Armentrout, Peter B.Thermodynamics of ammonia activation by iron cluster cations: guided ion beam studies of the reactions of Fen+ (n=2-10,14) with ND3The kinetic energy dependences of the reactions of Fen 1 (n52 - 10,14) with ND3 are studied in a guided ion beam tandem mass spectrometer over the energy range of 0-10 eV. Dehydrogenation of ammonia to form FenND1 is found to be efficient and exothermic for n54 in agreement with previous FT-ICR stu...2003
230 Morse, Michael DavidOptical spectroscopy of jet-cooled NiSiThe electronic states of gaseous diatomic NiSi have been investigated using the combined techniques of resonant two-photon ionization spectroscopy, dispersed fluorescence spectroscopy, and density functional computations. A single electronic band system, designated as the [8.0]1?X 1?+ system, has be...2003
231 Poulter, Charles DaleCatalytic mechanism of Escherichia coli isopentenyl diphosphate isomerase involves Cys-67, Glu-116, and Tyr-104 as suggested by crystal structures of complexes with transition state analogues and irreversible inhibitorsIsopentenyl diphosphate (IPP):dimethylallyl diphosphate (DMAPP) isomerase is a key enzyme in the biosynthesis of isoprenoids. The reaction involves protonation and deprotonation of the isoprenoid unit and proceeds through a carbocationic transition state. Analysis of the crystal structures (2 A) of ...Catalytic Domain; Crystallography; Organophosphorus Compounds2003-04-04
232 Poulter, Charles DaleEnzymes encoded by the farnesyl diphosphate synthase gene family in the big sagebrush Artemisia tridentata ssp. spiciformisFarnesyl diphosphate synthase catalyzes the sequential head-to-tail condensation of two molecules of isopentenyl diphosphate with dimethylallyl diphosphate. In plants the presence of farnesyl diphosphate synthase isozymes offers the possibility of differential regulation. Three full-length cDNAs enc...Amino Acid Sequence; Base Sequence; Molecular Sequence Data2003-08-22
233 Armentrout, Peter B.Methane activation by nickel cluster cations, Nin+ (n=2-16): reaction mechanisms and thermochemistry of cluster-CHx (x=0-3) complexesThe kinetic energy dependences of the reactions of Nin+ (n=2-16) with CD4 are studied in a guided ion beam tandem mass spectrometer over the energy range of 0-10 eV. The main products are hydride formation NinD1, dehydrogenation to form NinCD2 1 , and double dehydrogenation yielding NinC1.Nickel ions; Metal clusters; Deuterated methane; Collision-induced dissociation; Endothermic reactions; Bond energies; Dehydrogenation2004
234 Miller, Joel StevenZero field splitting, field-dependent magnetization of mixed-valent S = 3/2 Diruthenium(II,III) tetracarboxylatesThe 2 K field-dependent magnetization, M(H), of S = 3/2 [RunII/III2(OAc)4]+ was studied. [RuII/III 2(OAc)4]+ exhibits an unusually low magnetization with respect to that predicted by the classical Brillouin function. This reduced value is a consequence of the large anisotropy arising from the large ...Spin; Coupling; Expressions2004
235 Baehr, Wolfgang; Prestwich, Glenn D.Photoreceptor cGMP phosphodiesterase delta subunit (PDEdelta) functions as a prenyl-binding proteinBovine PDEdelta was originally copurified with rod cGMP phosphodiesterase (PDE) and shown to interact with prenylated, carboxymethylated C-terminal Cys residues. Other studies showed that PDEdelta can interact with several small GTPases including Rab13, Ras, Rap, and Rho6, all of which are prenylate...Fluorescence Resonance Energy Transfer; GTP Phosphohydrolases; Immunohistochemistry2004
236 Miller, Joel Steven; Epstein, Arthur J.Ferrimagnetic resonance in films of vanadium [tetracyanoethanide]x, grown by chemical vapor depositionFerrimagnetic resonance (FMR) measurements in thin films of V[TCNE]x grown by chemical vapor deposition exhibit a series of sharp lines at 300 K. The orientational dependence of these lines is a result of the sample geometry provided the magnetization tracks the applied magnetic field. The FMR inten...Spin; Anisotropy; Magnetization2004
237 Miller, Joel Steven; Epstein, Arthur J.Anomalous relaxation in a quasi-one-dimensional fractal cluster glassThe low-temperature spin glass state of the quasi-1D organic-based magnet [MnTPP]+[TCNE]- .x(1,3-C6H4Cl2) has unusually long relaxation times due to frustration induced by dipole-dipole interactions between fractal spin clusters. This long relaxation is investigated with in-field relaxation measurem...Sweep rate; Bifurcation; Magnetization2004
238 Armentrout, Peter B.Reaction of Cu+ with dimethoxyethane: competition between association and multiple dissociation channelsThe reaction of Cu1 with dimethoxyethane (DXE) is studied using kinetic-energy dependent guided ion beam mass spectrometry. The bimolecular reaction forms an associative Cu1(DXE) complex that is long-lived and dissociates into several competitive channels: C4H9O2 11CuH, Cu1(C3H6O)1CH3OH, back to rea...Dimethoxyethane; Copper ions; Association reactions; Collision-induced dissociation; Phase state theory2004
239 Armentrout, Peter B.Probes of spin conservation in heavy metal reactions: experimental and theoretical studies of the reactions of Re+ with H2, D2, and HDA guided ion beam tandem mass spectrometer is used to examine the kinetic energy dependence of reactions of the third-row transition metal cation, Re1, with molecular hydrogen and its isotopologues. A flow tube ion source produces Re1 in its 7S3 electronic ground state.Endothermic reactions; Transition metal ions; Rhenium ions; Dihydrogen2004
240 Morse, Michael DavidOptical spectroscopy of RuC: 18 000-24 000 cm ?1The optical spectrum of diatomic RuC has been recorded from 17 800 to 24 200 cm-1. Three previously unidentified excited electronic states were analyzed and identified as having ?'=0, ?'=2, and V853. The ?'=3 state was determined to be a 3?3 state that is suggested to arise from a mixture of the 10?...2004
241 Miller, Joel StevenSynthesis, structural, and magnetic characterization of substituted benzoimidazole-l-yl N,N'-dioxidesThe crystal structures, EPR spectra and magnetic properties of the novel halogen- and cyano-substituted nitronyl nitroxide radicals 2-(2,6-dichlorophenyl)benzimidazolyl N,N'-dioxide, 6, 2-(2,6-difluorophenyl)benzimidazolyl N,N'- dioxide, 7, 2-(2-chloro-6-fluorophenyl)benzimidazolyl N,N'-dioxide, 8,...Organic; Ferromagnetic; Coupling2004
242 Miller, Joel Steven; Epstein, Arthur J.Local structural order in the disordered vanadium tetracyanoethylene room-temperature molecule-based magnetWe determined the vanadium oxidation state and local coordination environment in disordered samples of magnetic V[TCNE]x(x=2) prepared by chemical vapor deposition (CVD). Systematic studies of the x-ray absorption near-edge structure (XANES) in this material and reference compounds show that V ions ...Magnetic; Solvent; Structure2004
243 Armentrout, Peter B.Mechanism of proton exchange: guided ion beam studies of the reactions, H(H2O)n+ (n=1-4) + D2O and D(D 2O)n+ (n=1-4) + H2OReactions of protonated water clusters, H(H2O)n+ (n=1-4) with D2O and their "mirror" reactions, D(D2O)n+ (n=1-4) with H2O, are are studied using guided-ion beam mass spectrometry. Absolute reaction cross sections are determined as a function of collision energy from thermal energy to over 10 eV.Collision-induced dissociation; Proton exchange; Protonated water clusters; Exothermic reactions; Deuterium oxide2004
244 Stang, Peter J.Incorporation of flexible pyridine-functionalized ligands into discrete supramolecules via coordination-driven self-assemblyFlexible, pyridine-functionalized ligands were self-assembled into discrete supramolecules of differing stoichiometries upon combination with various organoplatinum molecules. They are characterized by electrospray ionization mass spectrometry, 31P(iHI and 'H NMR. Despite its inherent flexibility, 3...Self-assembly; Coordination-driven; Transition-metal-mediated; Flexible ligands; Pyridyl ligands; Supramolecules2004
245 Morse, Michael DavidVibronic spectroscopy of unsaturated transition metal complexes: CrC?H, CrCh?, and NiCH?Vibronically resolved resonant two-photon ionization and dispersed fluorescence spectra of the organometallic radicals CrC2H, CrCH3 , and NiCH3 are reported in the visible and near-infrared wavelength regions. For CrC2H, a complicated vibronic spectrum is found in the 11 100?13 300 cm-1 region, with...2004
246 Voth, Gregory Alan; Sarofim, Adel F.Identification of pathways for polyaromatic growth using molecular dynamicsReaction pathways for polyaromatic growth in combustion environments are explored theoretically using molecular dynamic techniques. The reaction systems considered include cyclization reactions that involve H atom migration. Specifically we examine the absorption of acetylene on an aromatic ring rad...2004
247 Armentrout, Peter B.Guided ion-beam studies of the reactions of Con + (n=2-20) with O2: cobalt cluster-oxide and -dioxide bond energiesThe kinetic-energy dependence for the reactions of Con + (n=2-20) with O2 is measured as a function of kinetic energy over a range of 0 to 10 eV in a guided ion-beam tandem mass spectrometer. A variety of Com+ , ComO+, and ComO2 + (mMetal clusters; Cobalt ions; Collision-induced dissociation; Bond energies; Exothermic reactions; Endothermic reactions2005
248 Armentrout, Peter B.Guided ion-beam studies of the kinetic-energy-dependent reactions of Con+ (n=2-16) with D2: cobalt cluster-deuteride bond energiesThe kinetic-energy-dependent cross sections for the reactions of Con + (n=2-16) with D2 are measured as a function of kinetic energy over a range of 0-8 eV in a guided ion-beam tandem mass spectrometer. The observed products are ConD+ for all clusters and ConD2+ for n=4,5,9-16.Cobalt ions; Metal clusters; Deuteride; Collision-induced dissociation; Endothermic reactions; Bond energies2005
249 Miller, Joel StevenCrystal engineering or crystal mysticism? A case studyThe de novo design and synthesis of a crystalline motif of a substance is a holy grail for a growing number of organic and inorganic synthetic chemists. Achievement of targeted architectural arrangements is less reliable as the complexity increases. Simple substitution of, for example, alkyl penda...Synthesis, Structure, Chemistry2005
250 Voth, Gregory AlanSystematic coarse-graining of nanoparticle interactions in molecular dynamics simulationA recently developed multiscale coarse-graining procedure [Izvekov, S.; Voth, G. A. J. Phys. Chem. B 2005, 109, 2469] is extended to derive coarse-grained models for nanoparticles. The methodology is applied to C60 and to carbonaceous nanoparticles produced in combustion environments. The coarse-gra...Systematic coarse-graining; Multiscale coarse-graining2005
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