ChemPhysChem

Cover image for ChemPhysChem

January 16, 2012

Volume 13, Issue 1

Pages 1–363

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
    11. Articles
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    1. Cover Picture: Structure of the B4 Liquid Crystal Phase near a Glass Surface (ChemPhysChem 1/2012) (page 1)

      Dong Chen, Michael-Scott Heberling, Dr. Michi Nakata, Dr. Loren E. Hough, Prof. Joseph E. Maclennan, Prof. Matthew A. Glaser, Dr. Eva Korblova, Prof. David M. Walba, Prof. Junji Watanabe and Prof. Noel A. Clark

      Version of Record online: 9 JAN 2012 | DOI: 10.1002/cphc.201290000

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      Bent-core mesogenic molecules organize into layered smectic liquid-crystal phases that have a strong inherent tendency for saddle-splay deformation of the molecular layers. One important class of such materials are the helical nanofilament phases, hierarchical self-assemblies in which growth of the liquid crystal is limited to twisted filaments that have saddle-splayed layers exhibiting Gaussian curvature but no net curvature (insets). These filaments pack to fill space in the bulk phase, but at the liquid-crystal–glass interface they exhibit a variety of exotic intermediate focal conic-related structures (background) having both Gaussian and net curvature, formed from the competition between the surface constraints and the tendency for layer twist. The work is presented by D. Chen, N. A. Clark et al. on p. 155 Ms. Heulwen Price is kindly acknowledged for putting the finishing touches to the cover image.

  2. Inside Cover

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
    11. Articles
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    1. Inside Cover: From Micro to Macro: Access to Long-Range Li+ Diffusion Parameters in Solids via Microscopic 6, 7Li Spin-Alignment Echo NMR Spectroscopy (ChemPhysChem 1/2012) (page 2)

      Dr. Martin Wilkening and Prof. Dr. Paul Heitjans

      Version of Record online: 9 JAN 2012 | DOI: 10.1002/cphc.201290002

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      Spin-alignment echo NMR can be used to trace slow diffusion processes in solids, as shown on p. 53 by M. Wilkening and P. Heitjans. The results are comparable with those probed by macroscopic methods, making the technique an attractive tool to study lithium-ion conductors.

  3. Editorial

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
    11. Articles
    12. Preview
    1. You have free access to this content
      The Future is Here (pages 3–4)

      Greta Heydenrych, Kira Welter and Michelle Flückiger

      Version of Record online: 9 JAN 2012 | DOI: 10.1002/cphc.201101046

  4. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
    11. Articles
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  5. News

    1. Top of page
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    3. Inside Cover
    4. Editorial
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    6. News
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    8. Minireviews
    9. Essay
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    1. Chemistry’s Looking Good (pages 26–27)

      Version of Record online: 9 JAN 2012 | DOI: 10.1002/cphc.201101048

  6. Review

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
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    1. Progress and Challenges in the Calculation of Electronic Excited States (pages 28–51)

      Prof. Dr. Leticia González, Daniel Escudero and Prof. Dr. Luis Serrano-Andrés

      Version of Record online: 16 SEP 2011 | DOI: 10.1002/cphc.201100200

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      Are we there yet? The progress and challenges in the calculation of electronic excited states is reviewed. The state-of-the-art, advantages and disadvantages of methods based on monoconfigurational, multiconfigurational, and density functional theory calculations is discussed in the light of different applications (see picture).

  7. Minireviews

    1. Top of page
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    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
    11. Articles
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    1. From Micro to Macro: Access to Long-Range Li+ Diffusion Parameters in Solids via Microscopic 6, 7Li Spin-Alignment Echo NMR Spectroscopy (pages 53–65)

      Dr. Martin Wilkening and Prof. Dr. Paul Heitjans

      Version of Record online: 27 SEP 2011 | DOI: 10.1002/cphc.201100580

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      Jumping lithium ions: Spin-alignment echo (SAE) NMR can be used to trace slow diffusion processes in solids (see picture). The results are comparable with those probed by macroscopic methods, making the technique an attractive tool to study lithium-ion conductors.

    2. You have full text access to this OnlineOpen article
      Chemical Etching of Zinc Oxide for Thin-Film Silicon Solar Cells (pages 66–73)

      Dr. Jürgen Hüpkes, Dr. Jorj I. Owen, Dr. Sascha E. Pust and Dr. Eerke Bunte 

      Version of Record online: 8 DEC 2011 | DOI: 10.1002/cphc.201100738

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      Chemical etching is widely applied to texture the surface of sputter-deposited zinc oxide for light scattering in thin-film silicon solar cells. Based on experimental findings from the literature and our own results we propose a model that explains the etching behavior of ZnO depending on the structural material properties and the etching agent (see picture).

    3. Thermal-Transport Studies on Two-Dimensional Quantum Spin Liquids (pages 74–78)

      Dr. Minoru Yamashita, Dr. Takasada Shibauchi and Dr. Yuji Matsuda

      Version of Record online: 19 OCT 2011 | DOI: 10.1002/cphc.201100556

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      Gapped and gapless spin excitation, the latter having a long mean free path (ca. 1000 lattice distances), are revealed by thermal-transport studies on two organic insulators showing quantum spin liquid states, namely, κ-(BEDT-TTF)2Cu2(CN)3 and EtMe3Sb[Pd(dmit)2]2 (see picture), respectively. Such a long mean free path demonstrates remarkable coherence of the quantum condensed state. BEDT-TTF=bis(ethylenedithio)tetrathiafulvalene, dmit=1,3-dithiole-2-thione-4,5-dithiolate.

  8. Essay

    1. Top of page
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    8. Minireviews
    9. Essay
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    1. Arago’s Best Paper (pages 79–88)

      Prof. Bart Kahr and Dr. Oriol Arteaga

      Version of Record online: 15 NOV 2011 | DOI: 10.1002/cphc.201100660

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      The year 2011 was the bicentennial of François Arago's discovery of optical rotation. Scientists are less aware that Arago achieved something far greater than his contributions to optics, by signing the 1848 decree that abolished slavery throughout the French Empire. The picture shows the flourish at the end of F. Arago's signature, which, when reflected in a mirror, also reads “Arago”.

  9. Communications

    1. Top of page
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    1. Direct versus Hydrogen-Assisted CO Dissociation on the Fe (100) Surface: a DFT Study (pages 89–91)

      Mohammad Reza Elahifard, Dr. Manuel Pérez Jigato and Prof. Dr. J. W. (Hans) Niemantsverdriet

      Version of Record online: 6 DEC 2011 | DOI: 10.1002/cphc.201100759

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      CO dissociation: Three most probable pathways to CO dissociation on the Fe (100) surface exist (see picture): a) direct, CO[RIGHTWARDS ARROW]C+O (—) and H-assisted b) H+CO[LEFT RIGHT ARROW]HCO[RIGHTWARDS ARROW]CH + O (—) or c) CO+H[LEFT RIGHT ARROW]COH[RIGHTWARDS ARROW]C+OH (—). Under high hydrogen pressure conditions and highly occupied surfaces the formation of HCO and subsequent dissociation to CH+O may at best compete with direct dissociation.

    2. New Chemical Insights Using Weakly Supported Voltammetry: Ion Pairing in the EC2 Reduction of 2,6-Diphenylpyrylium in Acetonitrile (pages 92–95)

      Edward O. Barnes, Yijun Wang, Stephen R. Belding and Prof. Richard G. Compton

      Version of Record online: 22 NOV 2011 | DOI: 10.1002/cphc.201100569

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      Pairing effect: Varying the concentration of support electrolyte in the electrochemical EC2 reduction of 2,6-diphenylpyrylium reveals the presence of ion pairing between the electroactive species and BF4. Experiment and theory are shown to be in good agreement only if ion pairing is included in the simulations. This previously unanticipated effect is only observable if voltammetry is performed under conditions of weak support.

    3. All Organic Host–Guest Crystals Based on a Dumb-Bell-Shaped Conjugated Host for Light Harvesting through Resonant Energy Transfer (pages 96–98)

      Dr. Reingard Winkler, Dr. Ricarda Berger, Marianna Manca, Prof. Jürg Hulliger, Prof. Edwin Weber, Prof. Dr. Maria A. Loi and Dr. Chiara Botta

      Version of Record online: 14 NOV 2011 | DOI: 10.1002/cphc.201100692

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      Together we glow: Fully organic host–guest crystals with two dyes inserted in their parallel nanochannels display broad emission in the visible range thanks to resonant energy transfer. The conjugated host crystal provides light harvesting in the UV region.

  10. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Editorial
    5. Graphical Abstract
    6. News
    7. Review
    8. Minireviews
    9. Essay
    10. Communications
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    1. You have full text access to this OnlineOpen article
      Multicolor Super-Resolution Fluorescence Imaging via Multi-Parameter Fluorophore Detection (pages 99–107)

      Dr. Mark Bates, Graham T. Dempsey, Kok Hao Chen and Prof. Xiaowei Zhuang

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100735

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      No dye-lemma: By measuring two or more spectral parameters independently, many fluorescent probes may be identified unambiguously. Applying this approach to super-resolution fluorescence microscopy expands the palette of detectable colors substantially, enabling six-color imaging with sub-diffraction limit spatial resolution (see picture).

    2. Creating and Modulating Microdomains in Pore-Spanning Membranes (pages 108–114)

      Alexander Orth, Dr. Ludger Johannes, Prof. Dr. Winfried Römer and Prof. Dr. Claudia Steinem

      Version of Record online: 1 DEC 2011 | DOI: 10.1002/cphc.201100644

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      The mesh of a porous substrate dictates the domain size of phase-separated pore-spanning lipid bilayers resembling the situation of the plasma membrane. This membrane system can be used to investigate how specific binding of Shiga toxin B-homopentamer to its glycolipid receptor Gb3 influences phase separation and membrane morphology.

    3. Comparison between Two Anionic Reverse Micelle Interfaces: The Role of Water–Surfactant Interactions in Interfacial Properties (pages 115–123)

      Silvina S. Quintana, Dr. R. Dario Falcone, Prof. Juana J. Silber and Prof. N. Mariano Correa

      Version of Record online: 1 DEC 2011 | DOI: 10.1002/cphc.201100638

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      Interfacial differences: Molecular probes are used to investigate the interface properties of the water/sodium bis(2-ethylhexyl) phosphate (NaDEHP) reversed micelle (RM) system and compared to the sodium 1,4-bis(2-ethylhexyl) sulfosuccinate (AOT) (see picture). NaDEHP RM offer an interface with lower micropolarity and microviscosity than AOT media.

    4. Inhibited Phenol Ionization in Reverse Micelles: Confinement Effect at the Nanometer Scale (pages 124–130)

      Dr. O. Fernando Silva, Prof. Mariana A. Fernández, Prof. Juana J. Silber, Prof. Rita H. de Rossi and Prof. N. Mariano Correa

      Version of Record online: 16 NOV 2011 | DOI: 10.1002/cphc.201100634

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      Hidden depths: The absorption spectra of several phenols in water/sodium 1,4-bis(2-ethylhexyl)sulfosuccinate (AOT)/n-heptane reverse micelles (RMs) change with time if OH ions are present in the RM water pool. The results challenge the general idea that pH can be determined inside RMs.

    5. Impact of Single Basepair Mismatches on Electron-Transfer Processes at Fc-PNA⋅DNA Modified Gold Surfaces (pages 131–139)

      Dr. Nina Hüsken, Dr. Magdalena Gębala, Alberto Battistel, Dr. Fabio La Mantia, Prof. Dr. Wolfgang Schuhmann and Prof. Dr. Nils Metzler-Nolte

      Version of Record online: 20 SEP 2011 | DOI: 10.1002/cphc.201100578

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      Mismatches in nucleic acids: A single-mismatch-induced enhancement of the bending elasticity of nucleic acid duplexes is derived from the electron-transfer kinetics at Fc-PNA⋅DNA modified gold surfaces.

    6. Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts (pages 140–146)

      José Luis Vallés-Pardo, Marieke C. Guijt, Dr. Marcella Iannuzzi, Dr. Khurram S. Joya, Prof. Dr. Huub J. M. de Groot and Dr. Francesco Buda

      Version of Record online: 28 DEC 2011 | DOI: 10.1002/cphc.201100546

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      A molecule divided: Ab initio molecular dynamics simulations are used to study the reaction path in mononuclear Ru catalysts for water oxidation. The Ru-hydroperoxo intermediate and the hydronium ion formed during the ab initio molecular dynamics simulation in water are shown in the picture. This is a crucial step in the catalytic cycle of the water splitting reaction.

    7. Structure and Electronic Properties and Phase Stabilities of the Cd1−xZnxS Solid Solution in the Range of 0≤x≤1 (pages 147–154)

      Dr. Jibao Lu, Prof. Dr. Ying Dai, Dr. Meng Guo, Dr. Wei Wei, Dr. Yandong Ma, Prof. Dr. Shenghao Han and Prof. Dr. Baibiao Huang

      Version of Record online: 24 OCT 2011 | DOI: 10.1002/cphc.201100527

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      Pretty solid: The composition dependence of physical and optical properties, the bandgap-variation mechanism, and the phase diagram of Cd1−xZnxS are investigated by using first-principle calculations.

    8. Structure of the B4 Liquid Crystal Phase near a Glass Surface (pages 155–159)

      Dong Chen, Michael-Scott Heberling, Dr. Michi Nakata, Dr. Loren E. Hough, Prof. Joseph E. Maclennan, Prof. Matthew A. Glaser, Dr. Eva Korblova, Prof. David M. Walba, Prof. Junji Watanabe and Prof. Noel A. Clark

      Version of Record online: 8 DEC 2011 | DOI: 10.1002/cphc.201100589

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      Nanofilaments: The B4 liquid crystal phase of bent-core molecules is one of the most complex hierarchical self-assemblies in soft materials. Near the glass substrate, the formation of twisted nanofilaments is suppressed and the chiral smectic layers self-assemble into parabolic focal conic arrays. Further from the substrate, homochiral helical nanofilaments nucleate smoothly on top of the underlying layers (see picture).

    9. Phase Separation in Mixtures of Ionic Liquids and Water (pages 160–167)

      Dr. Ye Chen, Dr. Fuyou Ke, Prof. Dr. Huaping Wang, Prof. Dr. Yumei Zhang and Prof. Dr. Dehai Liang

      Version of Record online: 30 NOV 2011 | DOI: 10.1002/cphc.201100782

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      A passing phase: The phase separation of ionic liquids (ILs) in water is studied by static and dynamic light scattering (see picture). For ILs with longer alkyl chains, macroscopic phase separation occurs in the mixtures. In aqueous mixtures of ILs with shorter alkyl chains, such as 1-butyl-3-methylimidazolium tetrafluoroborate ([C4mim]BF4), only the mesoscopic phase exists. It can be removed by filtration but reforms with time.

    10. Carbonyl-Functionalized Quaterthiophenes: A Study of the Vibrational Raman and Electronic Absorption/Emission Properties Guided by Theoretical Calculations (pages 168–176)

      Juan Aragó, Dr. Rocío Ponce Ortiz , Belén Nieto-Ortega, Prof. Víctor Hernández, Prof. Juan Casado, Prof. Antonio Facchetti, Prof. Dr. Tobin J. Marks, Prof. Dr. Pedro M. Viruela, Prof. Dr. Enrique Ortí and Prof. Dr. Juan T. López Navarrete

      Version of Record online: 1 DEC 2011 | DOI: 10.1002/cphc.201100736

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      A cross-conjugated pathway arising from the presence of a central carbonyl group in the quaterthiophene backbone results in quite distinct structural and electronic properties compared to C[BOND]C/C[DOUBLE BOND]C linearly conjugated quaterthiophenes, as revealed by a study of carbonyl-functionalized quaterthiophenes by Raman (see picture), UV/Vis spectroscopy and quantum-chemical calculations.

    11. Size Evolution of Gold Nanoparticles in a Millifluidic Reactor (pages 177–182)

      Yuehao Li, Ashwin Sanampudi, Dr. Vanga Raji Reddy, Dr. Sanchita Biswas, Prof. Krishnaswamy Nandakumar, Dawit Yemane, Prof. Jost Goettert and Prof. Challa S. S. R. Kumar

      Version of Record online: 6 DEC 2011 | DOI: 10.1002/cphc.201100726

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      Select your size: The size evolution of gold nanoparticles in a millifluidic reactor (see picture) is investigated through spatially resolved transmission electron microscopy. The experimental data supported by numerical simulations suggests that size and size distributions of the particles formed within the channels are influenced by the mixing zone as well as the residence-time distribution.

    12. The Effects of Biological Environments on the Electron-Relay Functionality of Tryptophan Residues in Proteins (pages 183–192)

      Dr. Xiaohua Chen, Hongjing Dai, Dr. Jilai Li, Prof. Xuri Huang and Prof. Zidong Wei

      Version of Record online: 12 DEC 2011 | DOI: 10.1002/cphc.201100713

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      The role of tryptophan: Protein microsurroundings with a strong Lewis acidity inhibit electron-hole transport through the indole side chains of tryptophan (Trp) residues in proteins, while systems with a strong Lewis basicity strongly enhance the electron-relay ability of Trp residues, so that ET can be switched off and on, respectively (see picture).

    13. Short Gold Nanorod Growth Revisited: The Critical Role of the Bromide Counterion (pages 193–202)

      Dr. Satyabrata Si, Dr. Cecile Leduc, Dr. Marie-Hélène Delville and Prof. Brahim Lounis

      Version of Record online: 8 DEC 2011 | DOI: 10.1002/cphc.201100710

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      Blocking gold growth: The effect of bromide counterions on the growth mechanism of short, gold nanorods is discussed. The presence of a critical concentration range is established, above which nanorods are not produced irrespective of the used bromide sources.

    14. Polyglycerol-Derived Amphiphiles for the Solubilization of Single-Walled Carbon Nanotubes in Water: A Structure–Property Study (pages 203–211)

      Dr. Chris S. Popeney, Dr. Antonio Setaro, Dr. Radu-Cristian Mutihac, Pascal Bluemmel, Britta Trappmann, Jonathan Vonneman, Prof. Dr. Stephanie Reich and Prof. Dr. Rainer Haag

      Version of Record online: 23 NOV 2011 | DOI: 10.1002/cphc.201100691

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      Dissolve and isolate! Carbon nanotube exfoliation by polyglycerol-based amphiphiles was examined by spectroscopy and AFM. Poor results were obtained from amphiphiles with pyrene anchor groups, while improved performance was observed from amphiphiles with bent geometries (see picture).

    15. Amplification of Anharmonicities in Multiphoton Vibrational Action Spectra (pages 212–220)

      F. Calvo and P. Parneix

      Version of Record online: 6 DEC 2011 | DOI: 10.1002/cphc.201100690

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      Action replay: The influence of IR laser pulses on the stability of bare and argon-tagged (NaCl)32 clusters is investigated by a combination of computational methods involving explicit molecular dynamics and calibrated unimolecular rate theories (see picture).

    16. Rotational Spectrum and Internal Dynamics of Tetrahydrofuran–Krypton (pages 221–225)

      Qian Gou, Gang Feng, Dr. Luca Evangelisti, Dr. Assimo Maris, Marianna Marchini, Dr. Biagio Velino and Prof. Dr. Walther Caminati

      Version of Record online: 23 NOV 2011 | DOI: 10.1002/cphc.201100673

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      Overcoming inertia: Residual pseudorotational effects of the tetrahydrofuran ring in a complex with krypton generate a doubling of the rotational transitions, which allows the barrier of the tunneling pathway between the two equivalent minima to be estimated (see picture).

    17. Are Unsaturated Isocyanides so Different from the Corresponding Nitriles? (pages 226–236)

      Prof. Dr. Anna Chrostowska, Abdellatif Matrane , Daisuke Maki , Prof. Dr. Said Khayar, Prof. Dr. Hideharu Ushiki, Prof. Dr. Alain Graciaa, Prof. Dr. Larbi Belachemi and Dr. Jean-Claude Guillemin

      Version of Record online: 15 DEC 2011 | DOI: 10.1002/cphc.201100672

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      Unsaturated isonitriles with gradually increasing distance between the unsaturated moiety and the isocyanide group are studied by UV photoelectron spectroscopy and quantum chemical calculations, and compared to the corresponding nitriles. The energetic gap between the (πCC−πNC) and (πCCNC) ionization energies for the α,β-unsaturated derivatives reflects a much stronger interaction between the unsaturated carbon–carbon moiety and the isonitrile group, and thus more efficient conjugation than for the corresponding nitriles, as revealed by correlation diagrams (see picture).

    18. Chemical Effects in SERS of Pyrazine Adsorbed on Au–Pd Bimetallic Nanoparticles: A Theoretical Investigation (pages 237–244)

      Xiu-Feng Lang, Prof. Peng-Gang Yin, Ting-Ting You and Prof. Lin Guo

      Version of Record online: 21 NOV 2011 | DOI: 10.1002/cphc.201100649

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      Put two and two together: Based on density functional calculations, the Raman spectra of pyrazine adsorbed on Au–Pd bimetallic clusters exhibit similar profiles, irrespective of the number of Pd atoms (see picture). The chemical enhancement, especially for four totally symmetric modes of isolated pyrazine, greatly increases with increasing Pd number, which is well described by the induced polarizability.

    19. Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study (pages 245–249)

      Thana Maihom, Saowapak Choomwattana, Dr. Pipat Khongpracha, Prof. Dr. Michael Probst and Prof. Dr. Jumras Limtrakul

      Version of Record online: 7 NOV 2011 | DOI: 10.1002/cphc.201100642

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      Gotcha: The equilibrium between adsorbed formaldehyde and trioxane in the Li-MOF-5 system (see picture) was investigated by means of density functional calculations with the M06-L functional.

    20. Free-Standing Aluminium Nanowire Architectures Made in an Ionic Liquid (pages 250–255)

      Prof. Dr. Sherif Zein El Abedin and Prof. Dr. Frank Endres

      Version of Record online: 25 NOV 2011 | DOI: 10.1002/cphc.201100639

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      Line up! The electrochemical synthesis of free-standing aluminium nanowire architectures through a template-assisted electrodeposition technique is described (see picture). Such nanowire architectures are of particular interest for applications in Li-ion micro-batteries.

    21. Free-Standing Arrays of Isolated TiO2 Nanotubes through Supercritical Fluid Drying (pages 256–260)

      James R. Deneault, Dr. Xiaoyin Xiao, Dr. Tae-Sik Kang, Dr. Joanna S. Wang, Dr. Chien M. Wai, Dr. Gail J. Brown and Dr. Michael F. Durstock

      Version of Record online: 6 DEC 2011 | DOI: 10.1002/cphc.201100633

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      Stay free: A common complication in fabricating arrays of TiO2 nanotubes is that they agglomerate into tightly packed bundles during the inevitable solvent evaporation step. We report a processing and fabrication approach that utilizes supercritical fluid drying (CO2) to prepare arrays of template-fabricated TiO2 nanotubes that are free-standing and spatially isolated (see picture).

    22. Heteronuclear NOE Spectroscopy of Ionic Liquids (pages 261–266)

      Yves Lingscheid, Dr. Sven Arenz and Dr. Ralf Giernoth

      Version of Record online: 14 OCT 2011 | DOI: 10.1002/cphc.201100622

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      Short and painless: To study the interactions between the cations and the anions of ionic liquids, 19F,1H HOESY spectra are analyzed. Those experiments allowed a fast and precise means of determining preferred probabilities of presence. The method presents a routine alternative for the theoretical calculation of spatial distribution functions (SDF).

    23. Morphology Controlled Nanostructures Self-Assembled from Phthalocyanine Derivatives Bearing Alkylthio Moieties: Effect of Sulfur–Sulfur and Metal–Ligand Coordination on Intermolecular Stacking (pages 267–273)

      Zijuan Hao, Xingcui Wu, Ranran Sun, Prof. Changqin Ma and Prof. Xiaomei Zhang

      Version of Record online: 12 DEC 2011 | DOI: 10.1002/cphc.201100612

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      Nanobelts, nanoribbons, and nanoflowers are formed by aggregation of 2,3,9,10,16,17,23,24-octakis(isopropylthio)phthalocyanine H2Pc(β-SC3H7)8, CuPc(β-SC3H7)8, and PbPc(β-SC3H7)8, respectively (see picture). π–π interactions, intermolecular sulfur–sulfur interactions and metal–ligand coordination bonding compete for different nanostructure morphologies in the self-assembly process.

    24. Rotational Energy Transfer of SH(X2Π, v′′=0, J′′=0.5–10.5) by Collision with Ar: Λ-Doublet Resolved Transition Propensity (pages 274–280)

      Dr. Po-Yu Tsai and Prof. King-Chuen Lin

      Version of Record online: 26 OCT 2011 | DOI: 10.1002/cphc.201100604

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      Collision-induced transitions: The picture shows Λ-doublet resolved RET rotational energy transfer rate constants for SH(X2Π, v′′=0) by collision with Ar for the transitions within F1 or F2 manifolds with initial J=1.5 or 0.5 (see picture) and for the transitions between F1 and F2 manifolds with initial J=2.5, 7.5, or 0.5. In general, the Π(A′) final level is preferred, irrespective of the initial e/f symmetry, in all collision-induced transitions, except those from F2 to F1 levels.

    25. Influence of Chemical and Structural Properties of Functionalized Polythiophene-Based Layers on Electrochemical Sensing of Atrazine (pages 281–290)

      Dr. Youssef Lattach, Dr. Francis Garnier and Prof. Samy Remita 

      Version of Record online: 15 NOV 2011 | DOI: 10.1002/cphc.201100599

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      Sensitive layers based on conducting homopolymer and copolymers are electrosynthesized on gold substrates and used for electrochemical detection of atrazine (ATZ, see picture). Due to the presence in their backbones of preshaped functionalized cavities which keep the molecular memory of the targets, MICP layers show remarkable sensitivity, a low detection limit and a large linear range of detection.

    26. Changes in Fluorescent Emission Due to Non-covalent Interactions as a General Detection Procedure for Thin-Layer Chromatography (pages 291–299)

      Dr. Vicente L. Cebolla, Dr. Elena Mateos, Dr. Rosa Garriga, Dr. Carmen Jarne, Dr. Luis Membrado, Prof. Dr. Fernando P. Cossío, Dr. Eva M. Gálvez, Dr. Muriel Matt and Arantzazu Delgado-Camón

      Version of Record online: 3 NOV 2011 | DOI: 10.1002/cphc.201100590

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      Fluorescence enhancement occurs when analytes bearing long hydrocarbon chains are added to ionic, dipolar or zwitterionic fluorophores impregnated on silica gel TLC plates due to non-covalent interactions between probe and target molecules. Hence the HPTLC peak height increases with increasing alkyl chain length, (see picture) alkanes. The effect of the increase in refractive index after analyte addition on the radiate emission,kr, is also investigated.

    27. Functionalized Boranes for Hydrogen Storage (pages 300–304)

      Biswarup Pathak, Kalpataru Pradhan, Tanveer Hussain, Rajeev Ahuja and Prof. Dr. Purusottam Jena

      Version of Record online: 11 NOV 2011 | DOI: 10.1002/cphc.201100585

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      Li- and Mg-functionalized boranes (see picture) are promising materials for hydrogen storage. They can store up to 12 wt % hydrogen with a desorption energy of 0.07 eV–0.27 eV per H2 molecule.

    28. Photodissociation Dynamics of ClCN at Different Wavelengths (pages 305–313)

      Dr. Stephan Lutz and Prof. Dr. Markus Meuwly

      Version of Record online: 9 NOV 2011 | DOI: 10.1002/cphc.201100575

      Thumbnail image of graphical abstract

      Bond breaking: Photodissociation dynamics of small molecules in the gas and condensed phase provides valuable information for better characterizing intermolecular interactions. Classical molecular dynamics simulations are used to probe the wavelength dependence of product-state distributions after laser excitation of ClCN (see graph). The results agree with earlier experiments and provide improvements over previous theoretical treatments.

    29. Stability of Uni- and Multillamellar Spherical Vesicles (pages 314–322)

      Prof. Lobat Tayebi, Prof. Daryoosh Vashaee and Prof. Atul N. Parikh

      Version of Record online: 19 OCT 2011 | DOI: 10.1002/cphc.201100573

      Thumbnail image of graphical abstract

      Room for diversity: Energetic considerations predict coexistence of vesicles of different sizes at thermodynamic equilibrium (see picture, rc: core radius) for a closed system of solution with a fixed number of lipid molecules.

    30. Formic Acid Catalyzed Gas-Phase Reaction of H2O with SO3 and the Reverse Reaction: A Theoretical Study (pages 323–329)

      Dr. Bo Long , Prof. Zheng-wen Long, Prof. Yi-bo Wang, Dr. Xing-feng Tan, Dr. Yu-hua Han, Prof. Chao-yun Long, Prof. Shui-jie Qin and Prof. Wei-jun Zhang

      Version of Record online: 16 NOV 2011 | DOI: 10.1002/cphc.201100558

      Thumbnail image of graphical abstract

      Formic acid catalysis of the gas-phase reaction between H2O and SO3 and the reverse reaction (i.e. decomposition of sulfuric acid) are investigated by quantum chemical calculations. Remarkably, formic acid lowers both the activation energy for the reaction of H2O with SO3 (see picture for transition state) and the energy barrier for decomposition of sulfuric acid. Thus, the present investigation shows that formic acid can play a major role in the cycle between SO3 and H2SO4 in atmospheric chemistry.

    31. Comparative Efficiency of Energy Transfer from CdSe–ZnS Quantum Dots or Nanorods to Organic Dye Molecules (pages 330–335)

      Marya Hardzei, Dr. Mikhail Artemyev, Dr. Michael Molinari, Prof. Michel Troyon, Dr. Alyona Sukhanova and Prof. Igor Nabiev

      Version of Record online: 7 NOV 2011 | DOI: 10.1002/cphc.201100552

      Thumbnail image of graphical abstract

      Nanocrystal–dye conjugates: Relative FRET efficiency per acceptor molecule is much lower in nanorod–dye conjugates than in quantum dot–dye conjugates due to the spatially restricted interaction between the extended oriented optical dipole of a nanorod and the point-like dipole of a dye molecule, while the other parts of the nanorod are inactive in the energy-transfer process (see picture).

    32. Magnetite Nanocrystal Clusters with Ultra-High Sensitivity in Magnetic Resonance Imaging (pages 336–341)

      Dr. Fangjie Xu, Dr. Changming Cheng, Prof. Du-Xing Chen and Prof. Hongchen Gu

      Version of Record online: 16 NOV 2011 | DOI: 10.1002/cphc.201100548

      Thumbnail image of graphical abstract

      New image forr2: A series of magnetite nanocrystal clusters (MNCs) with ultra-high transverse relaxivity (r2) are obtained by a polyol process. The relationship between the r2 and size of MNCs was studied (see picture). An MNC with a size of 64 nm has an r2 value of 650 mM−1 s−1. Compared with the theoretical model, the r2 values of MNC suspensions are approximately 0.93 of the theoretical prediction.

      Corrected by:

      Corrigendum: Corrigendum: Magnetite Nanocrystal Clusters with Ultra-High Sensitivity in Magnetic Resonance Imaging

      Vol. 13, Issue 6, 1377, Version of Record online: 16 APR 2012

    33. You have full text access to this OnlineOpen article
      MQD—Multiplex-Quadrature Detection in Multi-Dimensional NMR (pages 342–346)

      Judith Schlagnitweit, Michaela Horničáková, Dr. Gerhard Zuckerstätter and Prof. Norbert Müller

      Version of Record online: 16 NOV 2011 | DOI: 10.1002/cphc.201100525

      Thumbnail image of graphical abstract

      Merge and speed up: Application of multiplex-phase cycling to multi-dimensional heteronuclear NMR significantly decreases the number of acquisitions required to achieve the desired resolution in the indirect dimensions. With multiplex-quadrature detection (MQD) the tasks of coherence selection and quadrature separation are merged, resulting in a time saving of 44 % for 3D spectra (see picture).

    34. Thermal Breakdown of ZnTe Nanowires (pages 347–352)

      Keivan Davami, Hessam M. Ghassemi, Prof. Reza S. Yassar, Prof. Jeong-Soo Lee and Dr. M. Meyyappan

      Version of Record online: 30 NOV 2011 | DOI: 10.1002/cphc.201100486

      Thumbnail image of graphical abstract

      Falling apart: The disintegration of ZnTe nanowires upon Joule heating is investigated and monitored in situ in a transmission electron microscope. A moveable piezotube inside the TEM allows the manipulation of a single nanowire, making contact to the biased-tip of a scanning tunneling microscope (see picture).

    35. Theoretical Studies on the Photoinduced Rearrangement Mechanism of α-Santonin (pages 353–362)

      Dr. Xing Chen, Dr. Zilvinas Rinkevicius, Prof. Yi Luo, Prof. Hans Ågren and Prof. Zexing Cao

      Version of Record online: 25 NOV 2011 | DOI: 10.1002/cphc.201100451

      Thumbnail image of graphical abstract

      The possible reaction pathways of α-santonin on the ground- and excited-state PESs were explored by high-level electronic structure calculations in order to reach a deeper insight into the photoinduced rearrangements (see picture) observed in experiment.

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      Preview: ChemPhysChem 2/2012 (page 363)

      Version of Record online: 9 JAN 2012 | DOI: 10.1002/cphc.201290003

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