ChemPhysChem

Cover image for Vol. 12 Issue 14

October 4, 2011

Volume 12, Issue 14

Pages 2501–2675

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
    8. Articles
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    1. Cover Picture: Spin Enhancement by Grinding of Cu-TANC Coordination Polymer Crystals Showing d–π Interactions (ChemPhysChem 14/2011) (page 2501)

      Prof. Makoto Tadokoro, Masaharu Nakamura, Takehiro Anai, Takumi Shinoda, Akio Yamagata, Yu Kawabe, Kazunobu Sato, Prof. Daisuke Shiomi, Prof. Takeji Takui and Dr. Kyosuke Isoda

      Article first published online: 23 SEP 2011 | DOI: 10.1002/cphc.201190070

      Thumbnail image of graphical abstract

      A novel method for enhancing the ESR spin intensity by crystal grinding is proposed. Spin enhancement is observed for the mortar-ground powder of the coordination polymer crystal {[CuI(TANC)I]}n. The spin intensity enhancement is likely due to the increased formation of spin-active species that are formed from crystal defects and crystal transformation, as shown on p. 2561 by M. Tadokoro et al. Ms. Heulwen Price is kindly acknowledged for designing the cover image.

  2. Inside Cover

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
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    1. Inside Cover: Imaging an Ionic Liquid Adlayer by Scanning Tunneling Microscopy at the Solid|Vacuum Interface (ChemPhysChem 14/2011) (page 2502)

      Thomas Waldmann, Hsin-Hui Huang, Prof. Dr. Harry E. Hoster, Dr. Oliver Höfft, Prof. Dr. Frank Endres and Prof. Dr. R. Jürgen Behm

      Article first published online: 23 SEP 2011 | DOI: 10.1002/cphc.201190071

      Thumbnail image of graphical abstract

      An ionic liquid adlayer, evaporated on a Au(111) surface, assembles in an ordered molecular pattern, as shown in molecularly resolved scanning tunneling microscopy images by R. J. Behm et al. on p. 2565.

  3. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
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  4. News

    1. Top of page
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    4. Graphical Abstract
    5. News
    6. Review
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    1. Materials Make Methods (page 2517)

      Article first published online: 23 SEP 2011 | DOI: 10.1002/cphc.201100704

  5. Review

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
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    1. Electrochemical Oxidation of Carbon-Containing Fuels and Their Dynamics in Low-Temperature Fuel Cells (pages 2518–2544)

      Prof. Dr. Ulrike Krewer, Dr. Tanja Vidakovic-Koch and Dr. Liisa Rihko-Struckmann

      Article first published online: 13 JUL 2011 | DOI: 10.1002/cphc.201100095

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      Alternative power supply: Carbon-containing fuels are attractive for low-temperature fuel cells due to their high energy densities. Their production routes from renewable sources, their total and partial oxidation in fuel cells, and methods to benefit from the characteristic dynamic behavior of the oxidation process (see picture) are discussed.

  6. Communications

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
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    1. Single-Molecule DNA Force Spectroscopy to Probe Interactions with the Tri-Peptide Lys-Trp-Lys (pages 2545–2548)

      Dr. Chandrashekhar U. Murade, Prof. Dr. Vinod Subramaniam, Dr. Cees Otto and Dr. Martin L. Bennink

      Article first published online: 9 AUG 2011 | DOI: 10.1002/cphc.201100561

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      May the force be with you: It is shown that single-molecule optical tweezers force spectroscopy can be used successfully to detect the effects of binding of low-affinity ligands to a single DNA molecule (see picture) and to determine various kinetic parameters of the reaction at single-molecular level.

    2. Bridging η2-BO in B2(BO)3 and B3(BO)3 Clusters: Boronyl Analogs of Boranes (pages 2549–2553)

      Dr. Hua-Jin Zhai, Dr. Jin-Chang Guo, Prof. Dr. Si-Dian Li and Prof. Dr. Lai-Sheng Wang

      Article first published online: 25 AUG 2011 | DOI: 10.1002/cphc.201100553

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      The observation of theη2-BO bridge in B2(BO)3 and B3(BO)3 (see picture) further establishes the isolobal analogy between boron-rich oxide clusters and boranes. The potential energy surfaces of these clusters are similar to those of their borane analogs. It is expected that the boron-rich oxide clusters will enable the discovery of new boronyl species with novel structures and bonding.

    3. Ion-Beam-Induced Desorption as a Method for Probing the Stability of the Molecule-Substrate Interface in Self-Assembled Monolayers (pages 2554–2557)

      Dr. Sabina Wyczawska, Dr. Piotr Cyganik, Prof. Andreas Terfort and Prof. Peter Lievens

      Article first published online: 25 AUG 2011 | DOI: 10.1002/cphc.201100524

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      Ion-induced desorption and neutral fragments mass spectrometry are used to analyze the chemical stability of the molecule–substrate interface in a homologue series of selenium-based aromatic SAMs on a Au(111) substrate (see picture). The Au[BOND]Se bond is more stable than the Au[BOND]S bond and the stability of the molecule–substrate interface shows an odd–even effect.

    4. Single Alkaline-Ion (Li+, Na+) Conductors by Ion Exchange of Proton-Conducting Ionomers and Polyelectrolytes (pages 2558–2560)

      Dr. Klaus-Dieter Kreuer, Andreas Wohlfarth, Dr. Carla C. de Araujo, Annette Fuchs and Prof. Dr. Joachim Maier

      Article first published online: 26 JUL 2011 | DOI: 10.1002/cphc.201100506

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      Polyelectrolytes solvated with aprotic polar solvents showing conductivities reaching values so far known only for liquid aprotic electrolytes (>1 mS cm−1) are presented. Nevertheless, NMR tracer diffusion data reveal alkaline ion transference numbers close to unity indicating the absence of any concentration polarization effect for the use of this class of electrolytes especially in high drain Li-battery applications.

    5. Spin Enhancement by Grinding of Cu-TANC Coordination Polymer Crystals Showing d–π Interactions (pages 2561–2564)

      Prof. Makoto Tadokoro, Masaharu Nakamura, Takehiro Anai, Takumi Shinoda, Akio Yamagata, Yu Kawabe, Kazunobu Sato, Prof. Daisuke Shiomi, Prof. Takeji Takui and Dr. Kyosuke Isoda

      Article first published online: 26 JUL 2011 | DOI: 10.1002/cphc.201100489

      Thumbnail image of graphical abstract

      Bump ′n′ grind: A novel method for enhancing the ESR spin intensity by crystal grinding is proposed. Spin enhancement is observed (see picture) for the mortar-ground powder of the coordination polymer crystal {[CuI(TANC)I]}n. The spin intensity enhancement is likely due to the increased formation of spin-active species that are formed from crystal defects and crystal transformation.

    6. Imaging an Ionic Liquid Adlayer by Scanning Tunneling Microscopy at the Solid|Vacuum Interface (pages 2565–2567)

      Thomas Waldmann, Hsin-Hui Huang, Prof. Dr. Harry E. Hoster, Dr. Oliver Höfft, Prof. Dr. Frank Endres and Prof. Dr. R. Jürgen Behm

      Article first published online: 21 JUL 2011 | DOI: 10.1002/cphc.201100413

      Thumbnail image of graphical abstract

      Structure formation in an ionic liquid adlayer: First molecularly resolved scanning tunneling microscopy images of an ionic liquid adlayer ([Py1,4]+ [FAP] (see image)), evaporated on a Au(111) surface, resolve a molecular pattern at 210 K with a distinct short range order, indicating a 2D solid, while at room temperature, the mobility of the adlayer is too high to resolve molecular features, as expected for a 2D liquid.

    7. Preparation of Micrometer-Sized Free-Standing Membranes (pages 2568–2571)

      Dr. Fabian Heinemann and Prof. Dr. Petra Schwille

      Article first published online: 1 AUG 2011 | DOI: 10.1002/cphc.201100438

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      Snap, crackle and pop! A simple method to obtain solvent-free, free-standing membranes suspended over apertures with 2.5 μm in diameter is described. The membranes are obtained by bursting of giant unilamellar vesicles (GUV) on a holey surface (see picture). Membrane integrity after bursting is fostered by enhancing the electrostatic interaction of the holey surface and the lipids.

    8. Photon Density Wave Spectroscopy for Dilution-Free Sizing of Highly Concentrated Nanoparticles During Starved-Feed Polymerization (pages 2572–2575)

      Roland Hass and Dr. Oliver Reich

      Article first published online: 2 SEP 2011 | DOI: 10.1002/cphc.201100323

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      Size matters! Growth of nanoparticles by radical-starved-feed polymerization of technical dispersions is studied with photon density wave (see picture) spectroscopy. For the first time, dilution-free size monitoring during such reactions is successfully implemented in an industrial research and development environment.

    9. Density Gradient Ultracentrifugation on Carbon Nanotubes According to Structural Integrity as a Foundation for an Absolute Purity Evaluation (pages 2576–2580)

      Claudia Backes, Sebastian Bosch, Udo Mundloch, Dr. Frank Hauke and Prof. Dr. Andreas Hirsch

      Article first published online: 8 AUG 2011 | DOI: 10.1002/cphc.201100258

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      Ultrapure: The absolute purity of defect-free and structurally perfect single-walled carbon nanotubes in a bulk sample can be determined with density gradient ultracentrifugation (see picture). The experimental protocol offers a quick and reliable tool and is applicable to a broad variety of nanotube materials to evaluation production and purification procedures.

  7. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
    8. Articles
    9. Preview
    1. Influence of Electron Doping on the Hydrogenation of Fullerene C60: A Theoretical Investigation (pages 2581–2589)

      Pavlo O. Dral, Dr. Tatyana E. Shubina, Prof. Dr. Andreas Hirsch and Prof. Dr. Timothy Clark

      Article first published online: 31 AUG 2011 | DOI: 10.1002/cphc.201100529

      Thumbnail image of graphical abstract

      Controlled hydrogen storage: DFT and semiempirical studies show electron attachment to buckminsterfullerene C60 (see picture) can be used for the hydrogen storage, while electron attachment to the dihydrogenated C60 can be used for the release of hydrogen.

    2. Optical Sensing of Current Dynamics in Organic Light-Emitting Devices at the Nanometer Scale (pages 2590–2595)

      Maximilian Nothaft, Steffen Höhla, Dr. Aurélien Nicolet, Prof. Dr. Fedor Jelezko, Prof. Dr. Norbert Frühauf, Prof. Dr. Jens Pflaum and Prof. Dr. Jörg Wrachtrup

      Article first published online: 9 AUG 2011 | DOI: 10.1002/cphc.201100442

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      Current-induced single-molecule photoluminescence quenching of dibenzoterrylene (DBT) molecules dispersed in a PPV OLED is studied (see picture). The quenching behaviour seems to originate from electrical pumping from the DBT′s singlet ground state to the triplet excited state. By modeling the recombination process it is possible to determine the current density in an operating OLED device with nanometer resolution.

    3. Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A DFT Investigation (pages 2596–2603)

      Dr. Elise Dumont, Dr. Carine Michel and Dr. Philippe Sautet

      Article first published online: 16 AUG 2011 | DOI: 10.1002/cphc.201100336

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      Breaking point: Gold(I)-assisted disulfide cleavage is investigated by means of DFT calculations. The preferential cleavage of S[BOND]S versus C[BOND]S linkages on dimethyldisulfide is rationalized on the basis of molecular orbital arguments (see picture). The disulfide dissociation profile is dramatically affected by a peptidic environment.

    4. New Insights into the Band-Gap Narrowing of (N, P)-Codoped TiO2 from Hybrid Density Functional Theory Calculations (pages 2604–2608)

      Run Long and Niall J. English

      Article first published online: 4 AUG 2011 | DOI: 10.1002/cphc.201100313

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      Lattice doping: N- and P-doped titania are investigated by hybrid DFT calculations. The high photocatalytic activity of (N, P)-codoping can be rationalized by a double-hole-mediated coupling mechanism by formation of an effective N[BOND]P bond (see figure, CB=conduction band; VB=valence band). Ti3+ and Ti4+ ions′ spin double-exchange results in more substantial gap narrowing for larger N[BOND]P separations. At low doping concentrations, double-hole-coupling is dominant.

    5. A Method for Conformational Sampling of Loops in Proteins Based on Adiabatic Decoupling and Temperature or Force Scaling (pages 2609–2614)

      Dr. Anna-Pitschna E. Kunz and Prof.Dr. Wilfred F. van Gunsteren

      Article first published online: 26 AUG 2011 | DOI: 10.1002/cphc.201100305

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      Finding order: A method for conformational Boltzmann sampling of loops in proteins in aqueous solution that is based on adiabatic decoupling molecular dynamics simulation (see picture) with temperature or force scaling is presented.

    6. Influence of Mg2+ on the Guanine–Cytosine Tautomeric Equilibrium: Simulations of the Induced Intermolecular Proton Transfer (pages 2615–2623)

      Dr. José P. Cerón-Carrasco and Prof. Denis Jacquemin

      Article first published online: 24 AUG 2011 | DOI: 10.1002/cphc.201100264

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      Rare tautomers: The Mg2+ cation alters the natural equilibrium between canonical and rare tautomer forms in DNA by promoting proton transfer along the central hydrogen bond in the guanine–cytosine base pair (see picture). The potential magnesium mutagenicity is mainly governed by the lifetime of the induced rare tautomer. These tautomers are simulated with refined ab initio tools.

    7. Carbogenic Nanodots: Photoluminescence and Room-Temperature Ferromagnetism (pages 2624–2632)

      Sachchidanand Srivastava and Prof. Namdeo S. Gajbhiye

      Article first published online: 8 AUG 2011 | DOI: 10.1002/cphc.201100188

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      A spot of blue: Blue-fluorescent carbogenic nanodots (CNDs) are synthesized by thermal decomposition and their room-temperature ferromagnetic nature is revealed. Photoluminescence (PL) studies show excitation-wavelength-dependent emission properties and PL excitation (PLE) studies confirm the triplet ground state of carbene at the zigzag edge as the fluorescent center (see picture).

    8. Effect of PIP2 on Bilayer Structure and Phase Behavior of DOPC: An X-ray Scattering Study (pages 2633–2640)

      Dr. Sajal Kumar Ghosh , Sebastian Aeffner and Prof. Dr. Tim Salditt

      Article first published online: 8 AUG 2011 | DOI: 10.1002/cphc.201100154

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      PIP2affects membrane structure: An X-ray reflection (XR) study shows that hybrid lipid PIP2 strongly affects the structure of DOPC bilayers, as revealed by XR curves and the corresponding electron-density profiles (pictures A and B, respectively; [PIP2] increases from top to bottom in both cases). At lower degrees of hydration, a few molar per cent of PIP2 facilitates stalk-phase formation, which indicates its enhancing role in membrane fusion. DOPC: 1,2-dioleoyl-sn-glycero-3-phosphocholine, PIP2: phosphatidylinositol 4,5-bis-phosphate

    9. Structure and Photoelectron Spectral Properties of InCO2 Clusters: An ab Initio Study (pages 2641–2645)

      Dr. Arup K. Pathak

      Article first published online: 24 AUG 2011 | DOI: 10.1002/cphc.201100436

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      Structures and photoelectron spectral properties of InCO2 (n=1–7) clusters are presented at the level of second-order Møller–Plesset perturbation theory with relativistic corrections. The present study provides a route to predict the vertical detachment energies for a wide range of cluster sizes, including the bulk, from the knowledge of the VDE for a few stable solvated clusters.

    10. A Nonpolar, Nonamphiphilic Molecule Can Accelerate Adsorption of Phospholipids and Lower Their Surface Tension at the Air/Water Interface (pages 2646–2652)

      Phuc Nghia Nguyen, Thuan Thao Trinh Dang, Dr. Gilles Waton, Prof. Thierry Vandamme and Dr. Marie Pierre Krafft

      Article first published online: 1 AUG 2011 | DOI: 10.1002/cphc.201100425

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      Bubble, bubble, toil and trouble! Nonpolar perfluorohexane (PFH) strongly accelerates the adsorption of a series of phospholipids at the air/water interface and decreases their equilibrium interfacial tension (see figure). This finding is relevant to numerous biomedical applications in which a phospholipid film is in contact with a fluorocarbon (FC).

    11. Ultrafast Photochemistry of Dithizonatophenylmercury(II) (pages 2653–2658)

      Prof. Heinrich Schwoerer, Dr. Karel G. von Eschwege, Gurthwin Bosman, Dr. Patrizia Krok and Prof. Jeanet Conradie

      Article first published online: 31 AUG 2011 | DOI: 10.1002/cphc.201100337

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      Speedy: Ultrafast transient absorption spectroscopy was used to study the dynamics of the photoinduced isomerization reaction about the C[DOUBLE BOND]N bond in photochromic dithizonatophenylmercury(II) (see picture).

    12. Electrochemical Properties of Oxidized Carbon Nano-Onions: DRIFTS-FTIR and Raman Spectroscopic Analyses (pages 2659–2668)

      Dr. Marta E. Plonska-Brzezinska, Dr. Alina T. Dubis, Dr. Andrzej Lapinski, Adrián Villalta-Cerdas and Prof. Dr. Luis Echegoyen

      Article first published online: 18 AUG 2011 | DOI: 10.1002/cphc.201100198

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      The electrochemical properties of oxidized carbon nano-onions (ox-CNOs) are investigated by cyclic voltammetry in an aqueous solution. The ox-CNOs are electrochemically active due to oxygen-containing-group (carboxylic and lactone) reduction and oxidation. Demonstration of the anodic/cathodic conversion of the ox-CNOs is assessed by Boehm titrations, Raman and DRIFTS-FTIR (diffuse reflectance infrared Fourier transform spectroscopy) studies.

    13. A Combined Far-Infrared Spectroscopic and Electrochemical Approach for the Study of Iron–Sulfur Proteins (pages 2669–2674)

      Dr. Youssef El Khoury and Prof. Dr. Petra Hellwig

      Article first published online: 2 SEP 2011 | DOI: 10.1002/cphc.201100165

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      A far-reaching approach: Electrochemically induced Fourier-transform IR difference spectroscopy in the far infrared opens new perspectives for the understanding of metalloproteins in function of the redox state.

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    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Communications
    8. Articles
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      Article first published online: 23 SEP 2011 | DOI: 10.1002/cphc.201190074

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