ChemPhysChem

Cover image for Vol. 8 Issue 13

September 17, 2007

Volume 8, Issue 13

Pages 1889–2022

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Highlight
    7. Communications
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    1. Cover Picture: 2D Supramolecular Self-Assembly of Binary Organic Monolayers (ChemPhysChem 13/2007) (page 1889)

      Esther Barrena, Dimas G. de Oteyza, Helmut Dosch and Yutaka Wakayama

      Article first published online: 7 SEP 2007 | DOI: 10.1002/cphc.200790041

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      The cover picture shows STM images of ordered two-dimensional (2D) supramolecular structures obtained by the self-assembly of two small conjugated organic molecules (DIP and F16CuPc). These binary monolayers exhibit an extraordinary structural order which offers a promising avenue towards the molecular design of organic functional surfaces. In their Communication on page 1915 Barrena et al. demonstrate that the growth of these monolayers can be tailored via variation of the relative co-deposition ratio. From a fundamental point of view, this ambipolar hybrid system could serve as a model to understand non-convalent interactions in 2D supramolecular self-organisation.

  2. Graphical Abstract

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    1. Graphical Abstract: ChemPhysChem 13/2007 (pages 1891–1896)

      Article first published online: 7 SEP 2007 | DOI: 10.1002/cphc.200790042

  3. News

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    4. News
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  4. Minireview

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    1. Simultaneous Definition of High Resolution Protein Structure and Backbone Conformational Dynamics using NMR Residual Dipolar Couplings (pages 1901–1909)

      Guillaume Bouvignies, Phineus R. L. Markwick and Martin Blackledge

      Article first published online: 25 JUL 2007 | DOI: 10.1002/cphc.200700353

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      The whole story: In NMR data the nuclear overhauser effect is susceptible to additional dynamic averaging phenomena. Residual dipolar couplings measured under conditions of partial molecular alignment overcome theses difficulties and provide access to direct, analytical determination of both structural and dynamics components of protein behaviour (see figure) in solution.

  5. Highlight

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    1. New Generation of Gold Catalysts: Nanoporous Foams and Tubes—Is Unsupported Gold Catalytically Active? (pages 1911–1913)

      Masatake Haruta

      Article first published online: 17 JUL 2007 | DOI: 10.1002/cphc.200700325

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      Gold fever: Gold turns out to be catalytically very active, provided that either one or two of the three conditions shown in the graphic are fulfilled. In CO oxidation at room temperature even unsupported gold is active in the presence of alkaline water. The active states of gold in the gold catalysts reported so far can be classified into four groups: bulk gold, nanoparticles, clusters or thin layers with specific sizes, and cations.

  6. Communications

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Highlight
    7. Communications
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    1. 2D Supramolecular Self-Assembly of Binary Organic Monolayers (pages 1915–1918)

      Esther Barrena, Dimas G. de Oteyza, Helmut Dosch and Yutaka Wakayama

      Article first published online: 23 AUG 2007 | DOI: 10.1002/cphc.200700494

      Thumbnail image of graphical abstract

      Self organisation: 2D binary molecular monolayers formed by co-evaporation of two small organic molecules (DIP and F16CuPc), achieve exceptional order through C[BOND]F⋅⋅⋅H interactions. Room temperature STM images of the “2D phase diagram” for binary structures versus the relative coverage on Au(111) and Cu(111) are shown in the figure.

    2. Anticlinic Antiferroelectric Smectic Liquid Crystal Formed by an Asymmetric Banana-Shaped Molecule (pages 1919–1923)

      E-Joon Choi, Xin Cui, Wang-Cheol Zin, Chang-Woo Ohk, Tong-Kun Lim and Ji-Hoon Lee

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700395

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      Switching axis: A new banana-shaped molecule forms the SmCAPA phase in the ground state and SmCSPF phase on applying an electrical field. The optic axis of such banana-shaped molecules is oriented parallel to the rubbing direction under zero-field state. The picture shows the proposed three polar structures in the B2 phase: two different colors indicate that the mesogenic structure is asymmetric.

    3. Solid-State Transition Mechanism in Carbamazepine Polymorphs by Time-Resolved Terahertz Spectroscopy (pages 1924–1927)

      J. Axel Zeitler, Philip F. Taday, Keith C. Gordon, Michael Pepper and Thomas Rades

      Article first published online: 23 JUL 2007 | DOI: 10.1002/cphc.200700261

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      Crystal lattice dynamics: By studying the low-energy intermolecular vibrational modes in the far-infrared region it is possible for the first time to resolve the two-step solid-state conversion mechanism in carbamazepine polymorphic forms III and I directly (see picture).

  7. Articles

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    1. Single Dibenzoterrylene Molecules in an Anthracene Crystal: Main Insertion Sites (pages 1929–1936)

      Aurélien A. L. Nicolet, Patrice Bordat, Clemens Hofmann, Mikhail A. Kol'chenko, Boleslaw Kozankiewicz, Ross Brown and Michel Orrit

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700340

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      Two ways in! A spectroscopic study of the properties of the two principal insertion sites of single dibenzoterrylene molecules in anthracene single crystals is performed at cryogenic temperatures. Molecular dynamics simulations agree well with spectroscopic results and show that one dibenzoterrylene molecule replaces three anthracene molecules (see figure).

    2. Characteristics of Photoexcitations and Interfacial Energy Levels of Regioregular Poly(3-hexythiophene-2,5-diyl) on Gold (pages 1937–1942)

      Youngku Sohn and John Todd Stuckless

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700348

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      Polaron destabilization in highly stacked regioregular poly(3-hexythiophene-2,5-diyl) reflects high charge-carrier mobility. This is indicated by the narrowing of two-photon photoemission spectroscopy profiles with increasing thickness (see picture).

    3. Light Intensity Effects on Photoinduced Charge Separation Parameters in a Molecular Triad Based on an Iridium(III) Bis(terpyridine) Unit (pages 1943–1949)

      Lucia Flamigni, Etienne Baranoff, Jean-Paul Collin, Jean-Pierre Sauvage and Barbara Ventura

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700363

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      Multiple-chromophore excitation affecting the yield and lifetime of charge-separated states (see picture) can be produced by irradiation of multicomponent systems with medium-intensity nano- and picosecond laser pulses.

    4. Non-Resonance-Assisted Hydrogen Bonding in Hydroxymethylene and Aminomethylene Cyclobutanones and Cyclobutenones and Their Nitrogen Counterparts. (pages 1950–1958)

      Pablo Sanz, Otilia Mó, Manuel Yáñez and José Elguero

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700266

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      Analysis of intramolecular hydrogen bonds (IMHB) in different enols of derivatives of cyclobutane, cyclobutene, and cyclobutadiene bearing oxygen and nitrogen functionalities (see image) shows that, quite unexpectedly, when the functionality exhibiting the IMHB is unsaturated, the IMHB is weaker than in the saturated counterparts, verifying that the primary effect on the strength of the IMHB is not resonance.

    5. Ab Initio Molecular Dynamics Free-Energy Study of Microhydration Effects on the Neutral–Zwitterion Equilibrium of Phenylalanine (pages 1959–1968)

      Pawel Rodziewicz and Nikos L. Doltsinis

      Article first published online: 30 JUL 2007 | DOI: 10.1002/cphc.200700252

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      A series of snapshots obtained by molecular dynamics simulations, determine the proton-transfer (PT) mechanism of microsolvated phenylalanine Phe⋅(H2O)n (shown for n=2). Starting from the initial structure (left), the system passes through a transition state (TS) for concerted triple PT, a zwitterionic structure, and a TS for reverse PT to form the final product (right).

    6. Contra-thermodynamic Behavior in Intermolecular Hydrogen Transfer of Alkylperoxy Radicals (pages 1969–1978)

      Jim Pfaendtner and Linda J. Broadbelt

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700161

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      Structure–reactivity relationships in hydrogen transfer reactions are elucidated by density functional theory and the hybrid complete basis set (CBS) method. For exothermic reactions, the activation energy increases as the reaction becomes more exothermic (see figure). This contra-thermodynamic behavior is explained by pre-reactive hydrogen bonding complexes.

    7. Dehydrogenation Reaction for Na[BOND]O[BOND]H System: A First-Principles Study (pages 1979–1987)

      Xin-Bo Zhang, Si-Qi Shi, Xue-Zhi Ke, Song Han, Hiroshi Shioyama, Nobuhiro Kuriyama, Tetsuhiko Kobayashi and Qiang Xu

      Article first published online: 17 AUG 2007 | DOI: 10.1002/cphc.200700403

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      Calculation on target: First principle calculations of the crystal structures, electronic, dielectric and vibrational properties of NaH, Na2O and NaOH are reported. The obtained computational results predict that the dehydrogenation reaction, NaH+NaOH[RIGHTWARDS ARROW]H2+Na2O, takes place at 528 K, which is in agreement with the experimentally observed value (see figure).

    8. Structural Integration of Tellurium Oxide into Mixed-Network-Former Glasses: Connectivity Distribution in the System NaPO3–TeO2 (pages 1988–1998)

      Matthias T. Rinke, Long Zhang and Hellmut Eckert

      Article first published online: 28 AUG 2007 | DOI: 10.1002/cphc.200700358

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      Sodium phosphate tellurite glasses prepared and structurally characterized by XP and NMR spectroscopies, show no new structural units and no sharing of the network modifier. The resulting chemical segregation leads to a nonrandom sodium distribution. The picture shows the fraction of different linkages in a (NaPO3)x(TeO2)1−x glass.

    9. 57Fe Mössbauer Spectroscopy and Electron Microscopy Study of Metal Extraction from CuFe2O4 Electrodes in Lithium Cells (pages 1999–2007)

      Mauricio Bomio, Pedro Lavela and José Luis Tirado

      Article first published online: 6 AUG 2007 | DOI: 10.1002/cphc.200700331

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      Loss of capacity: CuFe2O4 samples are tested as electrode materials for lithium-ion batteries. Capacity fading is related to the detachment of metallic particles from the starting material, observed by high-resolution transmission electron microscopy (see image), and the growth of metallic iron aggregates on subsequent cycling, as detected by 57Fe Mössbauer spectroscopy.

    10. Magnetic and Structural Investigation of Mn2+-Doped ZnSe Semiconductor Nanoparticles (pages 2008–2012)

      Andreas Hofmann, Christina Graf, Christine Boeglin and Eckart Rühl

      Article first published online: 30 JUL 2007 | DOI: 10.1002/cphc.200700050

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      Single manganese ions are located in the bulk interior of Mn-doped ZnSe (ZnSe:Mn) nanoparticles, according to studies by X-ray magnetic circular dichroism (XMCD). This method is a powerful tool for exploring the local electronic environment of transition-metal ions and for the quantitative investigation of their magnetic properties. The picture shows the XMCD spectrum and a schematic of a single particle with stabilizing organic ligands (green).

    11. Micelle–Vesicle Transition of Fatty Acid Based Ion-Pair Surfactants: Interfacial Evidence and Influence of the Ammonium Counterion Structure (pages 2013–2018)

      Romain Bordes, Marc Vedrenne, Yannick Coppel, Sophie Franceschi, Emile Perez and Isabelle Rico-Lattes

      Article first published online: 27 JUL 2007 | DOI: 10.1002/cphc.200700289

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      Micelles or Vesicles? Single-tailed surfactants have been associated with various organic counterions. Depending on the structure of the ion-paired surfactant, a micelle-to-vesicle transition is observed (see picture), thus demonstrating the key role played by the positioning of the counterion in supramolecular self-assembly.

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    1. You have free access to this content
      Preview: ChemPhysChem 14/2007 (page 2022)

      Article first published online: 7 SEP 2007 | DOI: 10.1002/cphc.200790044

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