ChemPhysChem

Cover image for Vol. 7 Issue 9

September 11, 2006

Volume 7, Issue 9

Pages 1833–2026

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. Cover Picture: Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations (ChemPhysChem 9/2006) (page 1833)

      Dominik Marx

      Version of Record online: 1 SEP 2006 | DOI: 10.1002/cphc.200690029

      The cover picture shows some of the wealth of phenomena which can be studied in the area of proton transfer—pioneered by von Grotthuss two centuries ago to rationalize the anomalously fast migration of excess protons in water—by exploiting the potential of ab initio computer simulations. The Review by Dominik Marx on page 1848 demonstrates how the development of novel simulation techniques, such as ab initio path integral, nonadiabatic and QM/MM Car–Parrinello approaches, is opening up new avenues to tackle problems of increasing complexity ranging from Bjerrum, Eigen and Zundel topological defects through to the centering phase transition in ice, leading to nonmolecular ice X, to excited-state proton transfer and, last but not least, to excess protons in the membrane protein bacteriorhodopsin.

  2. Editorial

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. You have free access to this content
      Higher Impact and Publication Frequency (pages 1835–1836)

      Peter Gölitz, Evelyn Wessel and Melanie de Souza

      Version of Record online: 11 AUG 2006 | DOI: 10.1002/cphc.200600444

  3. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
  4. Review

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations (pages 1848–1870)

      Dominik Marx

      Version of Record online: 24 AUG 2006 | DOI: 10.1002/cphc.200600128

      Thumbnail image of graphical abstract

      Ubiquitous proton transfer reactions in hydrogen-bonded networks are at the heart of a wealth of phenomena that connect chemistry to both physics and biology at the molecular level. Finite-temperature ab initio or Car–Parrinello simulations play a vital role in helping to understand these phenomena. In this Review, a selection of such studies is discussed.

      Corrected by:

      Addendum: Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations

      Vol. 8, Issue 2, 209–210, Version of Record online: 26 JAN 2007

  5. Minireview

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. CO Combustion on Supported Gold Clusters (pages 1871–1879)

      Matthias Arenz, Uzi Landman and Ueli Heiz

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600029

      Thumbnail image of graphical abstract

      Good as gold: Factors controlling the reactivity of supported gold clusters at the molecular level in the combustion of CO are discussed. Defect sites in the magnesium oxide support stabilize the clusters and the reactivity is also affected by structural fluxionality and the coadsorption of H2O and O2 (see picture).

  6. Communications

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. Self-Waveguided Photoemission and Lasing of Organic Crystalline Wires Obtained by an Improved Expitaxial Growth Method (pages 1881–1884)

      Shusuke Kanazawa, Musubu Ichikawa, Toshiki Koyama and Yoshio Taniguchi

      Version of Record online: 1 SEP 2006 | DOI: 10.1002/cphc.200500669

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      Self-cavity lasing from organic crystalline wires of a thiophene/phenylene co-oligomer (BP3T), which is clearly evident in the inset spectrum (see picture), is reported. The BP3T crystalline wires show self-waveguided photoluminescence with a high internal quantum efficiency of photoluminescence. The efficiency at 300 K is estimated to be 0.8. The crystalline wires are epitaxially grown on KCl substrates using an improved growth technique.

    2. Electron Attachment to Nucleotides in Aqueous Solution (pages 1885–1887)

      Jiande Gu, Yaoming Xie and Henry F. Schaefer III

      Version of Record online: 17 AUG 2006 | DOI: 10.1002/cphc.200600294

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      Understanding DNA strand breaks: The study of electron attachment to the nucleotides 5′-dTMPH and 5′-dTMP (see figure) in aqueous solution demonstrates that the electron affinities of nucleotides are nearly independent of the existence of counterions in aqueous solution.

    3. Acidity Function of Water-in-Oil Microemulsions (pages 1888–1891)

      Esperanza Fernández and Luis García-Río

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600123

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      Microenvironments: Strongly acidic microemulsions are obtained by merely adjusting the water-to-surfactant ratio W in the HOT/isooctane/water system (HOT=H+-exchanged sodium salt of bis(2-ethylhexyl)sulfosuccinate). Acidity functions H0 ranging from H0=−2 for W=1 to H0=0.5 for W=30 are determined (see picture). Such acidities cannot be attained by addition of strong acids to the corresponding NaOT-based microemulsions.

    4. Spontaneous Vesicle Formation of an Industrial Single-Chain Surfactant at Acidic pH and at Room-Temperature (pages 1892–1896)

      Audrey Renoncourt, Pierre Bauduin, Emily Nicholl, Didier Touraud, Jean-Marc Verbavatz, Monique Dubois, Markus Drechsler and Werner Kunz

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600125

      Thumbnail image of graphical abstract

      Phase diagram: An anionic surfactant, Na+C12(EO)4—5OCH2COO, that spontaneously forms vesicles at room temperature and at slightly acidic pH values is discussed. The picture shows the pseudo-ternary phase diagram of the system Na+C12(EO)4–5OCH2COO–C12(EO)4–5OCH2 COOH–water.

    5. Shape and Magnetic Properties of Single-Crystalline Hematite (α-Fe2O3) Nanocrystals (pages 1897–1901)

      Huaqiang Cao, Guozhi Wang, Lei Zhang, Yu Liang, Sichun Zhang and Xinrong Zhang

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600130

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      Unusual magnetic behavior of α-Fe2O3: Rice- (a) and cube-shaped (b) single-crystalline α-Fe2O3 nanostructures (see microstructure images) are obtained by a new hydrothermal reaction route. Different magnetic anisotropies are observed for the rice- and cube-shaped α-Fe2O3 nanocrystals. This behavior offers possibilities for technological applications of α-Fe2O3 with magnetic properties tailored by shape-controlled synthesis.

    6. Hierarchically Structured Nanocomposite Films as Highly Sensitive Chemosensory Materials for TNT Detection (pages 1902–1905)

      Shengyang Tao, Zhenyu Shi, Guangtao Li and Pei Li

      Version of Record online: 7 AUG 2006 | DOI: 10.1002/cphc.200600185

      Thumbnail image of graphical abstract

      Sensitive to TNT vapor: Porphyrin-doped silica films with bimodal porous structures, fabricated using a dual template approach, exhibit remarkable sensitivity towards traces of TNT vapour. These hierarchically structured nanocomposites serve as useful chemosensory materials for rapid detection of explosives (see picture).

    7. On the Role of Oxygen in Stabilizing Low-Coordinated Au Atoms (pages 1906–1908)

      Jürgen Biener, Monika M. Biener, Tobias Nowitzki, Alex V. Hamza, Cynthia M. Friend, Volkmar Zielasek and Marcus Bäumer

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600326

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      Low-coordinated gold atoms play a decisive role in the catalytic cycle of low-temperature CO oxidation or the selective oxidation of olefins. A comparative study of argon and oxygen ion-bombarded Au(111) surfaces (see microstructure images) reveals a threefold role of adsorbed oxygen: structure formation, stabilization of low-coordinated gold atoms, and transfer during oxidation reactions.

    8. Oxidation and Reduction of Mass-Selected Au Clusters on SiO2/Si (pages 1909–1911)

      Dong Chan Lim, Rainer Dietsche, Moritz Bubek, Gerd Ganteför and Young Dok Kim

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600285

      Thumbnail image of graphical abstract

      Even–odd effects: Oxidation patterns of the mass-selected Aun (n=210) clusters deposited on silica surfaces are reported. An additional Au atom can drastically change the oxidation pattern of the Au clusters. Au5 and Au7 (see picture) are suggested to be highly stable upon oxygen exposure. Formation of Au[BOND]O bonds is not observed.

    9. Adhesion on the Nano- and Macroscale: Interaction between Copper and SAN/SMAh Copolymers (pages 1912–1916)

      Jelena Božović Vukić, Stephanie Hoeppener, Dmitry A. Kozodaev, Srdjan Kisin, Bert Klumperman, Ulrich S. Schubert, Gijsbertus de With and Cor E. Koning

      Version of Record online: 1 SEP 2006 | DOI: 10.1002/cphc.200600318

      Thumbnail image of graphical abstract

      Adhesion-promoting linkers: Block copolymers hold promise for their application in improving the properties of substrates. Copper-coated scanning force microscopy tips (see figure) can be used to investigate the adhesion differences of two model copolymers: poly(styrene-co-acrylonitrile) and poly(styrene-alt-maleic anhydride) (SAN and SMAh). Adhesion properties are analyzed by force spectroscopy and macroscopic pull-off tests.

    10. Molecular Self-Assembly of Jointed Molecules on a Metallic Substrate: From Single Molecule to Monolayer (pages 1917–1920)

      Tomaso Zambelli, Sylvain Goudeau, Jérôme Lagoute, André Gourdon, Xavier Bouju and Sébastien Gauthier

      Version of Record online: 21 AUG 2006 | DOI: 10.1002/cphc.200600349

      Thumbnail image of graphical abstract

      Organic hinges: The “flexure hinges” in V-Landers (VL) molecules (C108H104) play an essential role in the adaptability of the molecule to the substrate (see figure). The molecules cannot simply be considered as rigid objects and it is mandatory to take into account their internal molecular degrees of freedom in order to understand the observed structures.

  7. Articles

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. NMR and Electrochemical Study on Lithium Oligoether Sulfate in Polymeric and Liquid Electrolytes (pages 1921–1929)

      Christophe Chauvin, Fannie Alloin, Patrick Judeinstein, Carlos Perez del Valle and Jean-Yves Sanchez

      Version of Record online: 25 JUL 2006 | DOI: 10.1002/cphc.200500704

      Thumbnail image of graphical abstract

      Electrolytes for lithium batteries based on lithium oligoether sulfate, dissolved in liquid or polymeric solvents, are studied. The picture shows the calculated structure of a salt whose oligomeric tail is composed of three oxyethylene repeat units. Ionic conductivities, transference numbers, diffusion coefficients, and electrochemical stabilities of polymer electrolytes based on this salt are reported.

    2. Intrinsic Information Content of NMR Dipolar Couplings: A Conformational Investigation of 1,3-Butadiene in a Nematic Phase (pages 1930–1943)

      Giorgio Celebre, Maria Concistré, Giuseppina De Luca, Marcello Longeri and Giuseppe Pileio

      Version of Record online: 26 JUL 2006 | DOI: 10.1002/cphc.200600220

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      The conformational equilibrium of 1,3-butadiene dissolved in a nematic liquid crystal is investigated by NMR spectroscopy. The intrinsic information content of the dipolar coupling set is enough to evaluate correctly the relative abundance of the s-trans conformer but not sufficient to discriminate between the planar s-cis and s-gauche forms (see figure).

    3. Ion-Pair Formation in the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(triflyl)imide as a Function of Temperature and Concentration (pages 1944–1949)

      Thorsten Köddermann, Christiane Wertz, Andreas Heintz and Ralf Ludwig

      Version of Record online: 1 AUG 2006 | DOI: 10.1002/cphc.200600034

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      Two′s company: Ionic liquids have attracted rapidly increasing interest in science and technology. For further improvement of application-driven research, understanding of the special nature of these new liquid materials is required. The authors study the structure and ion-pair (ip) formation in a model ionic liquid, by using a combination of experimental and theoretical methods (see figure).

    4. Effect of Architecture on the Tensile Properties of Triblock Copolymers in a Lamellar Phase (pages 1950–1956)

      Rui Huang, Ying Jiang and Haojun Liang

      Version of Record online: 1 SEP 2006 | DOI: 10.1002/cphc.200600086

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      Stressed out: Self-consistent field theory is used to calculate the tensile moduli of ABC triblock copolymers in lamellar microstructures prepared from linear and three-miktoarm star terpolymers (see picture; red: A; green: B; blue: C). The extensional moduli are the main contributors to the tensile moduli, whereas the shear moduli have a negligible contribution. Branched block copolymers are weaker materials due to the lamellar domain size at the equilibrium state.

    5. Characterization of O2–CeO2 Interactions Using In Situ Raman Spectroscopy and First-Principle Calculations (pages 1957–1963)

      Y. M. Choi, Harry Abernathy, Hsin-Tsung Chen, M. C. Lin  and Meilin Liu

      Version of Record online: 10 AUG 2006 | DOI: 10.1002/cphc.200600190

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      Lack of oxygen: O2–CeO2 interactions are explored using Raman spectroscopy (see figure) and density functional calculations, yielding energetic and geometric information. The location of oxygen vacancies influences the formation and dissociation of adsorbed oxygen species and a reduced surface is shown to be energetically more favorable for oxygen reduction.

    6. Fickian Diffusion Constrained on Spherical Surfaces: Voltammetry (pages 1964–1970)

      Mary Thompson and Richard G. Compton

      Version of Record online: 17 AUG 2006 | DOI: 10.1002/cphc.200600201

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      The voltammetric response of a particle derivatised with electroactive material and immobilised on an electrode surface is modelled. Charge diffusion is constrained to the spherical surface, with charge injection occurring at the point of contact between particle and electrode (see picture for different geometries; ρ, θ and ϕ are the spherical coordinates). The voltammograms are shown to be indicative of the heterogeneous kinetics and the geometry of the adsorbed microparticle.

    7. Nanoswitches Based on DNA Base Pairs: Why Adenin–Thymine is Less Suitable than Guanine–Cytosine (pages 1971–1979)

      Célia Fonseca Guerra, Tushar van der Wijst and F. Matthias Bickelhaupt

      Version of Record online: 3 AUG 2006 | DOI: 10.1002/cphc.200600216

      Thumbnail image of graphical abstract

      DNA nanoswitch: Using quantum chemical methods, the geometry and hydrogen bond strength of Watson–Crick AT pairs are chemically switched (see illustration) through protonation/deprotonation of substituents Y. The authors show that neutral substituents (OH or NH2) have small effects whereas charged substituents lead to more substantial changes.

    8. A Photophysical Study of Terphenyl Core Oligosulfonimide Dendrimers Exhibiting High Steady-State Anisotropy (pages 1980–1984)

      Giacomo Bergamini, Paola Ceroni, Vincenzo Balzani, Maria Del Mar Villavieja, Ramchandra Kandre, Igor Zhun and Oleg Lukin

      Version of Record online: 10 AUG 2006 | DOI: 10.1002/cphc.200600259

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      Extraordinary anisotropy: Dendrimers containing a p-terphenyl core appended with differently sized sulfonimide branches and n-octyl chains show a very high fluorescence quantum yield and steady-state anisotropy in dichloromethane solution. The presence of the dendritic branches and alkyl chains slows down the molecular rotation.

    9. Freestanding Polyelectrolyte Films as Sensors for Osmotic Pressure (pages 1985–1989)

      Marc Nolte, Ingo Dönch and Andreas Fery

      Version of Record online: 24 AUG 2006 | DOI: 10.1002/cphc.200600300

      Thumbnail image of graphical abstract

      Sensitive membranes: Freestanding microsized polyelectrolyte membranes, built by multilayer membrane transfer, are used to determine quantitatively the osmotic pressure of macromolecular solutions. The figure shows a curve of the deformation/concentration relation of the membranes for cavities of different diameters.

    10. Gadolinium-Based Mixed-Metal Nitride Clusterfullerenes GdxSc3−xN@C80 (x=1, 2) (pages 1990–1995)

      Shangfeng Yang, Martin Kalbac , Alexey Popov and Lothar Dunsch

      Version of Record online: 7 AUG 2006 | DOI: 10.1002/cphc.200600323

      Thumbnail image of graphical abstract

      A synthetic first: Clusterfullerenes GdxSc3−xN@C80 (I) (x=1, 2) have been successfully synthesized at high yield (see figure: 1, x=2; 2, x=1) and isolated. The density functional theory calculation of the vibrational structure of 2 confirms that the GdSc2N unit in GdSc2N@C80 (2) is planar (right) while the Gd2ScN unit in Gd2ScN@C80 (1) is expected to be pyramidal (left).

    11. A Novel Concept for Photovoltaic Cells: Clusters of Titanium Dioxide Encapsulated within Zeolites as Photoactive Semiconductors (pages 1996–2002)

      Mercedes Álvaro, Esther Carbonell, Pedro Atienzar and Hermenegildo García

      Version of Record online: 21 AUG 2006 | DOI: 10.1002/cphc.200600162

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      Solar cells: Small clusters of TiO2 encapsulated inside zeolites (see picture) give a photovoltaic response that depends on the presence of dopants. The response can be largely altered by the adsorption of organic compounds, which are able to coordinate with titania, or by N-doping.

    12. Toward the Rational Design of Functionalized Pentacenes: Reduction of the Impact of Functionalization on the Reorganization Energy (pages 2003–2007)

      Hsing-Yin Chen and Ito Chao

      Version of Record online: 1 SEP 2006 | DOI: 10.1002/cphc.200600266

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      Molecular engineering: Two molecular-design strategies are proposed to minimize the impact of functionalization on the internal reorganization energy of pentacenes. In addition, it is shown that Cl- and N-functionalized pentacene species (see figure) are interesting for applications in n-type organic field-effect transistors.

    13. Preparation of Holographic Gratings of Liquid Crystals Dispersed in Polyurethane Acrylates under Controlled Reaction Conditions (pages 2008–2014)

      Eun Hee Kim and Byung Kyu Kim

      Version of Record online: 7 AUG 2006 | DOI: 10.1002/cphc.200600272

      Thumbnail image of graphical abstract

      Perfect role: The addition of thiol-type chain-transfer agents (CTA) in conventional photosensitive oligomer/reactive diluent/liquid crystal (LC) systems provides a number of advantages. The addition of CTA induces a fast reaction with low cross-link density giving high gel content, less dark reaction and shrinkage, smooth LC/polymer interface, and fast and high saturation of diffraction efficiency. The picture shows the AFM topology of a Bragg grating obtained with 10 % CTA and 35 % LC.

    14. The Possibility of a Liquid Superconductor (pages 2015–2021)

      Peter P. Edwards, C. N. R. Rao, N. Kumar and A. Sasha Alexandrov

      Version of Record online: 7 AUG 2006 | DOI: 10.1002/cphc.200600241

      Thumbnail image of graphical abstract

      A super prospect: It is argued that a superconducting charged Bose liquid may be found in a true liquid state of condensed matter at ambient pressure. An experimental scenario is outlined in fluid metal–ammonia solutions for stabilizing and observing a high-temperature superconducting liquid (ca. 230 K) or a vitreous superconductor in the corresponding quenched solutions (ca. 160 K; see picture).

  8. Book Reviews

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
  9. Preview

    1. Top of page
    2. Cover Picture
    3. Editorial
    4. Graphical Abstract
    5. Review
    6. Minireview
    7. Communications
    8. Articles
    9. Book Reviews
    10. Preview
    1. You have free access to this content
      Preview: ChemPhysChem 9/2006 (page 2026)

      Version of Record online: 1 SEP 2006 | DOI: 10.1002/cphc.200690031

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