ChemPhysChem

Cover image for Vol. 13 Issue 16

November 12, 2012

Volume 13, Issue 16

Pages 3561–3737

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
    1. You have free access to this content
      Cover Picture: Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations (ChemPhysChem 16/2012) (page 3561)

      Dr. Richard L. Martin, Thomas F. Willems, Li-Chiang Lin, Dr. Jihan Kim, Joseph A. Swisher, Prof. Dr. Berend Smit and Dr. Maciej Haranczyk

      Version of Record online: 2 NOV 2012 | DOI: 10.1002/cphc.201290074

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      A tool for identifying optimum zeolite frameworks for gas separations at a fraction of the cost of molecular simulation is presented on p. 3595 ff. by M. Haranczyk et al. The method is based on identifying property-determining substructure features and searching material databases for geometrically similar arrangements of framework atoms. The approach is deployed to screen a database an order of magnitude larger than has been examined in previous studies.

    2. You have free access to this content
      Inside Cover: Measurement of Aluminum–Carbon Distances Using S-RESPDOR NMR Experiments (ChemPhysChem 16/2012) (page 3562)

      Dr. Frédérique Pourpoint, Dr. Julien Trébosc, Dr. Régis M. Gauvin, Dr. Qiang Wang, Prof. Olivier Lafon, Prof. Feng Deng and Prof. Jean-Paul Amoureux

      Version of Record online: 2 NOV 2012 | DOI: 10.1002/cphc.201290075

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      Despite their close Larmor frequencies, it is possible to measure the distance between 13C and 27Al nuclei by solid-state NMR, as shown on p. 3605 ff. by F. Pourpoint, J.-P. Amoureux et al. This could be useful for the characterization of heterogeneous catalysts.

  2. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
  3. Editors' Selection

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
  4. News

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
    1. Nobel Prizes (page 3579)

      Version of Record online: 2 NOV 2012 | DOI: 10.1002/cphc.201200870

  5. Highlight

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
    1. Metals and Superconductors: Molecular Analogs of Atomic Hydrogen (pages 3581–3583)

      Prof. Robert C. Haddon

      Version of Record online: 13 AUG 2012 | DOI: 10.1002/cphc.201200555

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      One for the half: Recent work on atomic hydrogen and neutral radical heterocyclic molecules has moved the field of spin S=1/2 solids closer to the realization of synthetic intrinsic metals and superconductors. High-pressure experiments on hydrogen and chalcogenide-nitrogen molecules (see picture) show evidence of metallic character. The molecular radicals exhibit a positive temperature coefficient of resistance under pressure—the classic signature of a metal.

  6. Communications

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
    1. Very-Long-Distance Correlations in Proteins Revealed by Solid-State NMR Spectroscopy (pages 3585–3588)

      Dr. Bingwen Hu, Dr. Julien Trébosc, Dr. Oliver Lafon, Prof. Qun Chen, Dr. Yuichi Masuda, Prof. K. Takegoshi and Prof. Jean-Paul Amoureux

      Version of Record online: 13 AUG 2012 | DOI: 10.1002/cphc.201200548

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      I still see you: A new pulse sequence, SHA+, little sensitive to dipolar truncation, allows direct or relayed polarization transfer between 13C atoms, distant by 3.5–9.6 Å, in amyloid fibrils (see picture). SHA+ can also be used in a broadband way with the weak rf-condition of ν1/νR≈0.2–0.3 which permits the investigation of temperature-sensitive biological systems.

    2. Electron Lifetime in Quantum-Dot-Sensitized Photoanodes by Open-Circuit-Potential Measurements (pages 3589–3594)

      Néstor Guijarro, Dr. Teresa Lana-Villarreal and Dr. Roberto Gómez

      Version of Record online: 21 AUG 2012 | DOI: 10.1002/cphc.201200386

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      Good relations: The electron lifetime (τ) has turned out to be one of the most influential parameters in the performance of quantum-dot- and dye-sensitized solar cells. Different approaches for the analysis of the open-circuit-potential decay are presented, showing the strong effect on the calculated lifetime values of the way of relating potential to electron concentration.

    3. Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations (pages 3595–3597)

      Dr. Richard L. Martin, Thomas F. Willems, Li-Chiang Lin, Dr. Jihan Kim, Joseph A. Swisher, Prof. Dr. Berend Smit and Dr. Maciej Haranczyk

      Version of Record online: 22 AUG 2012 | DOI: 10.1002/cphc.201200554

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      Crystalline porous materials can be exploited in many applications. Discovery of materials with optimum adsorption properties typically involves expensive brute-force characterization of large sets of materials. An alternative approach based on similarity searching that enables discovery of materials with optimum adsorption for CO2 and other molecules at a fraction of the cost of brute-force characterization is demonstrated.

    4. Study on Molecular Cavity of Oligoamide Macrocycles by Using Scanning Tunneling Microscopy (pages 3598–3604)

      Yibing Wang, Dr. Yibao Li, Yin Luo, Meng Xu, Xuemei Zhang, Yuanyuan Guo, Prof.Dr. Guanghong Wei, Prof.Dr. Lihua Yuan, Prof. Bing Gong, Prof. Dr. Yanlian Yang and Prof. Dr. Chen Wang

      Version of Record online: 6 AUG 2012 | DOI: 10.1002/cphc.201200288

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      The molecular structures and assembly structures of aromatic oligoamide macrocycles are identified by using scanning tunneling microscopy at liquid/solid interface, which shows persistent shapes, tunable cavity sizes, and binding of water molecules (see graphic).

  7. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editors' Selection
    5. News
    6. Highlight
    7. Communications
    8. Articles
    1. Measurement of Aluminum–Carbon Distances Using S-RESPDOR NMR Experiments (pages 3605–3615)

      Dr. Frédérique Pourpoint, Dr. Julien Trébosc, Dr. Régis M. Gauvin, Dr. Qiang Wang, Prof. Olivier Lafon, Prof. Feng Deng and Prof. Jean-Paul Amoureux

      Version of Record online: 7 SEP 2012 | DOI: 10.1002/cphc.201200490

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      Going the distance: Aluminum–carbon internuclear distances can be measured in samples with 13C natural abundance by rapid fitting of experimental NMR data to an analytical expression (e.g. for a tetraalkyl aluminate, see picture). A combination of 27Al saturation pulse with heteronuclear dipolar recoupling yields dipolar dephasing of the 13C signal, which only depends on the Al[BOND]C distance and the efficiency of the pulse.

    2. Plasmonic Enhancement of a Photocycloreversion Reaction of a Diarylethene Derivative Using Individually Dispersed Silver Nanoparticles (pages 3616–3621)

      Dr. Hiroyasu Nishi, Prof. Tsuyoshi Asahi and Prof. Seiya Kobatake

      Version of Record online: 3 SEP 2012 | DOI: 10.1002/cphc.201200442

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      Plasmonic enhanced photoreaction: Silver nanoparticles can enhance the photocycloreversion reaction of a photochromic diarylethene in the vicinity of the nanoparticle (see graphic).

    3. Polyelectrolyte-Assisted Noncovalent Functionalization of Carbon Nanotubes with Ordered Self-Assemblies of a Water-Soluble Porphyrin (pages 3622–3631)

      Dr. Suzana M. Andrade, Dr. Perumal Raja, Dr. Vipin K. Saini, Dr. Ana S. Viana, Prof. Philippe Serp and Prof. Sílvia M. B. Costa

      Version of Record online: 10 AUG 2012 | DOI: 10.1002/cphc.201200428

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      Supramolecular hybrid assemblies of meso-tetrakis(4-sulfonatophenyl)porphyrin (TSPP), polyelectrolyte, and carbon nanotubes (CNT) show porphyrin/CNT interactions modulated by polyelectrolyte nature, pH, and nanotube surface. At pH 3, TSPP/single-wall CNT/poly-L-lysine (PLL) shows J-aggregation (red) and H-type interactions (arrows), both facilitated by PLL positive charges (blue; see picture).

    4. Novel Multifunctional Graphene Sheets with Encased Au/Ag Nanoparticles for Advanced Electrochemical Analysis of Organic Compounds (pages 3632–3639)

      Dr. Stela Pruneanu, Dr. Alexandru R. Biris, Dr. Florina Pogacean, Dr. Diana Mihaela Lazar, Dr. Stefania Ardelean, Dr. Fumyia Watanabe, Dr. Enkeleda Dervishi and Dr. Alexandru S. Biris

      Version of Record online: 27 AUG 2012 | DOI: 10.1002/cphc.201200424

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      Sensitive nanomaterials: The synthesis of multicomponent nanostructural materials based on Au/Ag nanoparticles and graphene layers is discussed. These nanocomposites are used for the high-sensitivity detection of carbamazepine, a model organic molecule.

    5. Hyperfine Coupling Constants on Inner-Sphere Water Molecules of GdIII-Based MRI Contrast Agents (pages 3640–3650)

      Dr. David Esteban-Gómez, Prof. Andrés de Blas, Prof. Teresa Rodríguez-Blas, Prof. Lothar Helm and Dr. Carlos Platas-Iglesias

      Version of Record online: 27 AUG 2012 | DOI: 10.1002/cphc.201200417

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      DFT calculations performed in aqueous solution within the hybrid meta-GGA approximation (TPSSh functional) reveal that subtle changes in the Gd[BOND]O distances and the orientation of the water molecules (see picture) significantly affect the isotropic 17O coupling constants of coordinated water molecules in GdIII-based contrast agents for magnetic resonance imaging.

    6. Evidence of Photoinduced Charge Separation in the Metal–Organic Framework MIL-125(Ti)-NH2 (pages 3651–3654)

      Dr. Maykel de Miguel, Mrs. Florence Ragon, Prof. Thomas Devic, Prof. Christian Serre, Prof. Patricia Horcajada and Prof. Hermenegildo García

      Version of Record online: 21 AUG 2012 | DOI: 10.1002/cphc.201200411

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      The photochemical behavior of the porous metal–organic framework MIL-125(Ti)-NH2, composed of cyclic Ti8O8(OH)4 oxoclusters and 2-aminoterephthalate ligands, is described.

    7. Tackling Sample-Related Artifacts in Membrane FCS Using Parallel SAF and UAF Detection (pages 3655–3660)

      Christian M. Winterflood, Dr. Thomas Ruckstuhl, Dr. Nicholas P. Reynolds and Prof. Dr. Stefan Seeger

      Version of Record online: 3 SEP 2012 | DOI: 10.1002/cphc.201200395

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      Non-diffuse diffusions: Measuring diffusion in plasma membranes by fluorescence correlation spectroscopy is often hampered by the complex shape of cells and non-membrane-bound fluorescence. Two laterally coincident fluorescence detection volumes are used, which differ in their axial extension and are thus highly sensitive to axial diffusion components (see picture). The method can help to avoid sample-related artifacts in the determination of membrane diffusion.

    8. Three Modes of Proton Transfer in One Chromophore: Photoinduced Tautomerization in 2-(1H-Pyrazol-5-yl)Pyridines, Their Dimers and Alcohol Complexes (pages 3661–3671)

      Volha Vetokhina, Dr. Krzysztof Dobek, Michał Kijak, Izabela I. Kamińska, Keven Muller, Prof. Werner R. Thiel, Prof. Jacek Waluk and Prof. Jerzy Herbich

      Version of Record online: 3 SEP 2012 | DOI: 10.1002/cphc.201200602

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      Gimme three: 2-(1H-pyrazol-5-yl)pyridines are a rare example of molecules that exhibit three types of excited-state proton-transfer photoreactions: 1) intramolecular (ESIPT) in the syn form, 2) intermolecular (ESDPT) in the dimers in nonpolar media, and 3) solvent-assisted ESDPT in H-bonded 1:1 complexes with protic partners (see picture). These processes are manifested by a dual luminescence and a bimodal irreversible kinetic coupling of the two fluorescence bands.

    9. Effect on Charge Transfer and Charge Recombination by Insertion of a Naphthalene-Based Bridge in Molecular Dyads Based on Borondipyrromethene (Bodipy) (pages 3672–3681)

      Prof. Andrew C. Benniston, Sophie Clift, Dr. Jerry Hagon, Prof. Helge Lemmetyinen, Dr. Nikolai V. Tkachenko, Prof. William Clegg and Dr. Ross W. Harrington

      Version of Record online: 21 AUG 2012 | DOI: 10.1002/cphc.201200510

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      A bridge too far: Despite the fact that insertion of the naphthalene group into the Bodipy dyad (see picture, right opposite) increases the distance between the donor and acceptor, charge recombination is much faster when compared to the simple dyad (see picture, left opposite).

    10. Functionalization of Reduced Graphite Oxide Sheets with a Zwitterionic Surfactant (pages 3682–3690)

      Beatriz Martín-García, Prof. M. Mercedes Velázquez, Dr. Francesco Rossella, Prof. Vittorio Bellani, Prof. Enrique Diez, Prof. Jose Luis García Fierro, Jose Antonio Pérez-Hernández, Juan Hernández-Toro, Sergi Claramunt and Prof. Albert Cirera

      Version of Record online: 13 AUG 2012 | DOI: 10.1002/cphc.201200501

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      Graphite oxide reduction by hydrazine or vitamin C in the presence of zwitterionic surfactant DDPS leads to improved degrees of chemical reduction and network-defect repair. Langmuir–Blodgett films of functionalized reduced graphite oxide (RGO) show self-assembled nanoplatelets (see picture) and better electrical conductivity than films prepared from unfunctionalized RGO.

    11. Switching Properties of a Spiropyran–Cucurbit[7]uril Supramolecular Assembly: Usefulness of the Anchor Approach (pages 3691–3699)

      Jesper R. Nilsson, Cátia Parente Carvalho, Dr. Shiming Li, Dr. José Paulo Da Silva, Prof. Joakim Andréasson and Dr. Uwe Pischel

      Version of Record online: 24 AUG 2012 | DOI: 10.1002/cphc.201200468

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      All change! The switching properties of anchor-substituted photo- and acidochromic spiropyrans in the presence of cucurbit[7]uril were investigated. Encapsulation of the anchor resulted in accelerated ring opening to the merocyanine form, which was stable in the presence of the host and could be efficiently photoswitched back to the spiro form with high fatigue resistance (see picture).

    12. Low-Temperature Solid-State Microwave Reduction of Graphene Oxide for Transparent Electrically Conductive Coatings on Flexible Polydimethylsiloxane (PDMS) (pages 3700–3706)

      Dr. Qizhen Liang, Sinsar Alec Hsie and Prof. Ching Ping Wong

      Version of Record online: 28 AUG 2012 | DOI: 10.1002/cphc.201200450

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      Reducing waves: Microwaves can efficiently reduce graphene oxide at low temperatures (∼165 °C) in the solid state by facilitating the deoxygenation of the material and reducing its defect levels.

    13. Electrochemical Fabrication and Properties of Highly Ordered Fe-Doped TiO2 Nanotubes (pages 3707–3713)

      Nana A. Kyeremateng, Dr. Virginie Hornebecq, Hervé Martinez, Prof. Philippe Knauth and Prof. Thierry Djenizian

      Version of Record online: 28 AUG 2012 | DOI: 10.1002/cphc.201200406

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      Iron-doped TiO2 nanotubes: The fabrication and characterization of highly-ordered Fe-doped TiO2 nanotubes is presented (see graphic). Potentiostatic anodization of co-sputtered thin films (in viscous electrolytes) tends to be a promising alternative for the synthesis of functionalized TiO2 nanotubes.

    14. Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes (pages 3714–3722)

      Jun-Ling Jin, Hai-Bin Li, Dr. Yun Geng, Yong Wu, Yu-Ai Duan and Prof. Dr. Zhong-Min Su

      Version of Record online: 16 AUG 2012 | DOI: 10.1002/cphc.201200384

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      Unlocked or fused? Turning the phenyl group at the N2 site of anilido-pyridine boron difluorides 14 from locked to unlocked results in dyes with strikingly different excitonic behavior, emission wavelength, Stokes shift, and fluorescence efficiency. Compounds 1 and 2 with an unlocked phenyl group have high Stokes shifts, whereas 4 with a fused phenyl group has both high Stokes shift and red emission (see picture).

    15. Enhancing the Reaction Rates of Morita–Baylis–Hillman Reaction in Heterocyclic Aldehydes by Substitutions (pages 3723–3730)

      Sooraj Kunnikuruvan, Dr. Sanjay Batra and Dr. Nisanth N. Nair

      Version of Record online: 6 AUG 2012 | DOI: 10.1002/cphc.201200372

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      Change if you wanna go faster! The molecular origin of the experimentally observed pronounced difference in the rates of the Morita–Baylis–Hillman reaction in heterocyclic aldehydes, depending on the position of a formyl group, is investigated by using DFT-based mechanistic studies and free energy computations (see picture).

    16. The Origin of Higher Open-Circuit Voltage in Zn-Doped TiO2 Nanoparticle-Based Dye-Sensitized Solar Cells (pages 3731–3737)

      Feng Zhu, Panpan Zhang, Dr. Xuejun Wu, Prof. Limin Fu, Prof. Jianping Zhang and Prof. Dongsheng Xu

      Version of Record online: 16 AUG 2012 | DOI: 10.1002/cphc.201200362

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      More power: Incorporation of Zn2+ into an anatase lattice leads to an elevated conduction-band (CB) edge of the nanoparticles and the Femi level is shifted toward the edge of the CB (see picture). A plot of charge densities versus open-circuit voltage (VOC) confirms the elevation of the CB edge in dye-sensitized solar cell (DSSC) devices, which is attributed to a continuous VOC enhancement by Zn doping.

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