ChemPhysChem

Cover image for Vol. 12 Issue 6

April 18, 2011

Volume 12, Issue 6

Pages 1025–1203

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
    8. Communications
    9. Articles
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    1. Cover Picture: Nanoporous Glass as a Model System for a Consistency Check of the Different Techniques of Diffusion Measurement (ChemPhysChem 6/2011) (page 1025)

      Dr. Christian Chmelik, Prof. Dr. Dirk Enke, Dr. Petrik Galvosas, Oliver Gobin, Dr. Andreas Jentys, Dr. Hervé Jobic, Prof. Dr. Jörg Kärger, Cordula B. Krause, Jens Kullmann, Prof. Dr. Johannes Lercher, Dr. Sergej Naumov, Prof. Dr. Douglas M. Ruthven and Tobias Titze

      Article first published online: 8 APR 2011 | DOI: 10.1002/cphc.201190028

      Thumbnail image of graphical abstract

      Diffusion, that is, the Brownian motion of guest molecules, is often decisive in the performance of nanoporous host materials in their technological applications. In general, different techniques with differing length scales of observation yield notably differing diffusivities as a consequence of the existence of additional transport resistances acting in addition to the diffusional resistance of the pore space. These resistances are avoided in specially prepared nanoporous glasses, yielding coinciding diffusivities in macroscopic and microscopic measurements, as shown by J. Kärger et al. on p. 1130.

  2. Inside Cover

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
    8. Communications
    9. Articles
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    1. Inside Cover: Molecular Tweezers: Concepts and Applications (ChemPhysChem 6/2011) (page 1026)

      Dr. Jeanne Leblond and Dr. Anne Petitjean

      Article first published online: 8 APR 2011 | DOI: 10.1002/cphc.201190029

      Thumbnail image of graphical abstract

      Building on advances in molecular recognition and motion, molecular tweezers are becoming key components in molecular electronics, biocatalysis and trigger-responsive materials, as reviewed by A. Petitjean and J. Leblond on p. 1043.

  3. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
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    1. Graphical Abstract: ChemPhysChem 6/2011 (pages 1027–1033)

      Article first published online: 8 APR 2011 | DOI: 10.1002/cphc.201190030

  4. Corrigendum

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
    8. Communications
    9. Articles
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    1. You have free access to this content
      Corrigendum: FRET Imaging by kt/kf (page 1033)

      Dr. M. Julia Roberti, Dr. Luciana Giordano, Dr. Thomas M. Jovin and Dr. Elizabeth A. Jares-Erijman

      Article first published online: 8 APR 2011 | DOI: 10.1002/cphc.201190031

      This article corrects:

      FRET Imaging by kt/kf

      Vol. 12, Issue 3, 563–566, Article first published online: 27 JAN 2011

  5. News

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
    8. Communications
    9. Articles
    10. Preview
  6. Minireview

    1. Top of page
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    5. Corrigendum
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    1. Molecular Tweezers: Concepts and Applications (pages 1043–1051)

      Dr. Jeanne Leblond and Dr. Anne Petitjean

      Article first published online: 25 MAR 2011 | DOI: 10.1002/cphc.201001050

      Thumbnail image of graphical abstract

      Feeling the pinch: Aimed at controlled substrate binding, molecular tweezers have been engineered to offer a range of flexibility degrees and a variety of interaction sites for substrate binding (see picture). Applications ranging from molecular recognition, molecular electronics and enzyme inhibition to the assembly of complex topological systems and drug carriers are emerging, and show the promise of this very rich field.

  7. Communications

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
    8. Communications
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    1. Interaction of Xenon with Cucurbit[5]uril in Water (pages 1053–1055)

      Dr. Gaspard Huber, Dr. François-Xavier Legrand, Véronique Lewin, Dr. Delphine Baumann, Dr. Marie-Pierre Heck and Dr. Patrick Berthault

      Article first published online: 14 MAR 2011 | DOI: 10.1002/cphc.201100068

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      Xenon–cucurbituril binding: The smallest member of the cucurbituril family is able to slowly trap xenon in water even at room temperature with quite a high binding constant. At higher temperatures, the binding is weaker and the exchange kinetics higher, inducing potential applications for the reversible trapping of gases.

    2. Selective CO2 Trapping in Guest-Free Hydroquinone Clathrate Prepared by Gas-Phase Synthesis (pages 1056–1059)

      Yun-Je Lee, Kyu Won Han, Jin Seok Jang, Prof. Tae-In Jeon, Dr. Jeasung Park, Dr. Taro Kawamura, Dr. Yoshitaka Yamamoto, Prof. Takeshi Sugahara, Prof. Thomas Vogt, Prof. Jong-Won Lee, Prof. Yongjae Lee and Prof. Ji-Ho Yoon

      Article first published online: 8 MAR 2011 | DOI: 10.1002/cphc.201001047

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      Come on in: A guest-free hydroquinone clathrate (see picture) exhibits highly selective CO2 capture, signaling the possibility of developing novel kinetic trapping process and CO2 transport media.

  8. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
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    1. Diradicals and Diradicaloids in Natural Orbital Functional Theory (pages 1061–1065)

      Prof. Dr. Xabier Lopez, Dr. Fernando Ruipérez, Prof. Dr. Mario Piris, Dr. Jon M. Matxain and Prof. Dr. Jesus M. Ugalde

      Article first published online: 5 APR 2011 | DOI: 10.1002/cphc.201100136

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      Natural orbital functional (NOF) theory in its PNOF3 and PNOF4 implementations is used to investigate the electronic structure and energetics of selected diradicals and diradicaloids taken as paradigmatic cases of molecules with full and partial diradical character (see picture). It is found that these methods can give a correct description of near-degeneracy effects, and hence, are promising for the treatment of diradicals and diradicaloids in chemistry.

    2. Impact of Strong and Weak Lipid–Protein Interactions on the Structure of a Lipid Bilayer on a Gold Electrode Surface (pages 1066–1079)

      Martina Nullmeier, Hendrik Koliwer-Brandl, Prof. Sørge Kelm, Patrick Zägel, Prof. Karl-Wilhelm Koch and Dr. Izabella Brand

      Article first published online: 25 MAR 2011 | DOI: 10.1002/cphc.201100036

      Thumbnail image of graphical abstract

      On the double: Electrochemistry and polarization modulation infrared reflection–absorption spectroscopy are used to indicate structural changes in lipid bilayers adsorbed on a gold electrode surface and interacting with proteins. Phosphatidylcholine derivative–cholesterol bilayers are studied upon binding of recoverin or myelin-associated glycoprotein (see picture).

    3. The Role of Molecular Electrostatic Potentials in the Formation of a Halogen Bond in Furan⋅⋅⋅XY and Thiophene⋅⋅⋅XY Complexes (pages 1080–1087)

      Prof. Yanli Zeng, Dr. Xueying Zhang, Dr. Xiaoyan Li, Prof. Lingpeng Meng and Prof. Shijun Zheng

      Article first published online: 22 MAR 2011 | DOI: 10.1002/cphc.201100008

      Thumbnail image of graphical abstract

      Instant attraction: The halogen bonding of furan⋅⋅⋅XY and thiophene⋅⋅⋅XY (X=Cl, Br; Y=F, Cl, Br), involving σ- and π-type interactions, was studied by quantum calculations. Results show that the molecular electrostatic potentials play the key role in these halogen-bonding interactions (see picture).

    4. An FTIR Spectroscopic Study on the Effect of Molecular Structural Variations on the CO2 Absorption Characteristics of Heterocyclic Amines (pages 1088–1099)

      Kelly Robinson, Prof. Adam McCluskey and Dr. Moetaz I. Attalla

      Article first published online: 5 APR 2011 | DOI: 10.1002/cphc.201001056

      Thumbnail image of graphical abstract

      Breathe in: The reaction between CO2 and piperidine, as well as commercially available functionalized piperidine derivatives, is investigated. The effect of structural variations on CO2 absorption is assessed in relation to the ionic reaction products identifiable by IR spectroscopy (see picture).

    5. Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics (pages 1100–1108)

      Dr. Karen Hemelsoet, Dr. Freija De Vleeschouwer, Prof. Dr. Veronique Van Speybroeck, Prof. Dr. Frank De Proft, Prof. Dr. Paul Geerlings and Prof. Dr. Michel Waroquier

      Article first published online: 24 MAR 2011 | DOI: 10.1002/cphc.201000788

      Thumbnail image of graphical abstract

      Relatively good: Reliable relative C[BOND]H bond dissociation energies of large polyaromatic hydrocarbons can be computed with standard DFT functionals (see figure), whereas the accurate absolute reproduction remains challenging. Intrinsic radical stabilities and spin densities describe the extent of delocalization of the unpaired electron in the benzylic radicals. The inclusion of dispersion corrections (implicit or explicit) does not lead to systematically improved results.

    6. Spatial Separation of Individual Substances in Effloresced Crystals of Ternary Ammonium Sulphate/Dicarboxylic Acid/Water Aerosols (pages 1109–1117)

      Dr. Lennart Treuel, Alice Sandmann and Prof. Dr. Reinhard Zellner

      Article first published online: 5 APR 2011 | DOI: 10.1002/cphc.201000738

      Thumbnail image of graphical abstract

      Complex mixtures: Crystals resulting from the efflorescence of internally mixed aqueous aerosols comprising ammonium sulphate and different dicarboxylic acids are examined. The distribution of individual substances within the effloresced crystals is investigated with Raman scanning experiments (see picture). The atmospheric relevance of these findings is discussed.

    7. Hydrogen Motion in Proton Sponge Cations: A Theoretical Study (pages 1118–1129)

      Yevhen Horbatenko and Prof. Sergei F. Vyboishchikov

      Article first published online: 22 MAR 2011 | DOI: 10.1002/cphc.201000721

      Thumbnail image of graphical abstract

      Breaking down barriers: Strong NHN hydrogen bonds in proton sponges cations are characterized based on the 3D vibrational wave function and can exhibit localized or delocalized proton behavior depending on the hydrogen transfer barrier height (see picture). The borderline between these two cases occurs when the barrier is about 1.5 kcal mol−1.

    8. Nanoporous Glass as a Model System for a Consistency Check of the Different Techniques of Diffusion Measurement (pages 1130–1134)

      Dr. Christian Chmelik, Prof. Dr. Dirk Enke, Dr. Petrik Galvosas, Oliver Gobin, Dr. Andreas Jentys, Dr. Hervé Jobic, Prof. Dr. Jörg Kärger, Cordula B. Krause, Jens Kullmann, Prof. Dr. Johannes Lercher, Dr. Sergej Naumov, Prof. Dr. Douglas M. Ruthven and Tobias Titze

      Article first published online: 22 MAR 2011 | DOI: 10.1002/cphc.201100072

      Thumbnail image of graphical abstract

      The remarkable differences in the guest diffusivities in nanoporous materials found with the application of different measuring techniques are usually ascribed to the existence of a hierarchy of transport resistances. Diffusion measurements with nanoporous glasses where the existence of such resistances could be avoided are reported (see picture).

      Corrected by:

      Corrigendum: Corrigendum: Nanoporous Glass as a Model System for a Consistency Check of the Different Techniques of Diffusion Measurement

      Vol. 12, Issue 9, 1612, Article first published online: 10 JUN 2011

    9. Dimerisation Process of Silybin-Type Flavonolignans: Insights from Theory (pages 1135–1142)

      Dr. Pavlína Košinová, Dr. Radek Gažák, Prof. Jean-Luc Duroux, Prof. Roberto Lazzaroni, Prof. Vladimír Křen, Prof. Xavier Assfeld and Dr. Patrick Trouillas

      Article first published online: 5 APR 2011 | DOI: 10.1002/cphc.201100066

      Thumbnail image of graphical abstract

      The oxidation-induced dimerisation of polyphenols having a guaiacol moiety is favorable only if tautomerization is allowed. This explains the regioselectivity of this dimerisation process, for example, for dimerisation of the natural flavonolignan silybin (see picture).

    10. Direct Patterning of Copper on Polyimide by Site-Selective Surface Modification via a Screen-Printing Process (pages 1143–1147)

      Dr. Wei Su, Dr. Peiyuan Li, Libei Yao, Fang Yang, Prof. Lifang Liang and Juan Chen

      Article first published online: 22 MAR 2011 | DOI: 10.1002/cphc.201100040

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      A copper circuit pattern on the surface of polyimide film is fabricated by site-selective surface modification through a screen-printing process. The morphologies of these copper patterns are determined by microscopy technology, and the growing mechanism (see scheme) of the metallic copper film is presented.

    11. Segregation and Stability in Surface Alloys: PdxRu1−x/Ru(0001) and PtxRu1−x/Ru(0001) (pages 1148–1154)

      Andreas Bergbreiter, Prof. Dr. Harry E. Hoster and Prof. Dr. R. Jürgen Behm

      Article first published online: 1 APR 2011 | DOI: 10.1002/cphc.201001087

      Thumbnail image of graphical abstract

      Floating in PtRu (PdRu) surface alloys on Ru(0001): The PtRu (PdRu)monolayer surface alloy layer is covered with the substrate metal Ru by means of physical vapour depositon. Subsequent annealing to temperatures necessary for surface alloy formation reconstitutes the original Pt (Pd) amount as well as the original atom distribution of the initial equilibrated alloy layer (see picture).

    12. Characterization and Polymerization of Thienylphenyl and Selenylphenyl Amines and Their Interaction with CdSe Quantum Dots (pages 1155–1164)

      Dr. Teresa Lana-Villarreal, Prof. Dr. Enrique Font-Sanchis, Prof. Dr. Ángela Sastre-Santos, Prof. Dr. Fernando Fernández-Lázaro and Dr. Roberto Gómez

      Article first published online: 24 MAR 2011 | DOI: 10.1002/cphc.201001069

      Thumbnail image of graphical abstract

      Hole-transporting materials: Tris[4-(thien-2-yl)phenyl]amine (TTPA) and tris[4-(selen-2-yl)phenyl]amine (TSePA) undergo electropolymerization in the solid state to give hole-transporting materials (HTMs). Together with the observed hole transfer from photoexcited CdSe quantum dots (QDs, see picture), the results indicate that TTPA and TSePA are promising materials for use in hybrid QD-sensitized solar cells.

    13. Identifying Protein β-Turns with Vibrational Raman Optical Activity (pages 1165–1175)

      Thomas Weymuth, Dr. Christoph R. Jacob and Prof. Markus Reiher

      Article first published online: 22 MAR 2011 | DOI: 10.1002/cphc.201001061

      Thumbnail image of graphical abstract

      The turn of the screw: Raman optical activity (ROA) signatures of protein β-turns are investigated by means of density functional calculations on small model compounds (see picture). A number of signatures is established which might help in the identification of this important secondary structure element directly from the ROA spectrum of a protein sample in its native state.

    14. Red to Blue High Electrochromic Contrast and Rapid Switching Poly(3,4-ethylenedioxypyrrole)–Au/Ag Nanocomposite Devices for Smart Windows (pages 1176–1188)

      Aneeta Kharkwal, Dr. Melepurath Deepa, Dr. Amish G. Joshi and Dr. Avanish Kumar Srivastava

      Article first published online: 29 MAR 2011 | DOI: 10.1002/cphc.201000973

      Thumbnail image of graphical abstract

      A noble cause: The role of gold and silver nanoparticles in endowing poly(3,4-ethylenedioxypyrrole) (PEDOP) with a significantly high electrochromic coloring efficiency over a wide spectral range is demonstrated. Fast color switching rates and modification of the color contrast of the polymer through direct PEDOP–metal nanoparticle interactions are achieved (see picture; PVP=polyvinylpyrrolidone).

    15. Raman and Photoluminescence Spectroscopic Detection of Surface-Bound Li+O2 Defect Sites in Li-Doped ZnO Nanocrystals Derived from Molecular Precursors (pages 1189–1195)

      Ronny Kirste, Dr. Yilmaz Aksu, Dr. Markus R. Wagner, Sevak Khachadorian, Dr. Surajit Jana, Prof. Dr. Matthias Driess, Prof. Dr. Christian Thomsen and Prof. Dr. Axel Hoffmann

      Article first published online: 23 MAR 2011 | DOI: 10.1002/cphc.201000852

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      The effect of Li incorporation on on Li-doped ZnO nanocrystals derived from molecular precursors is investigated by means of photoluminescence and Raman spectroscopy. Using these techniques it is revealed that a superoxide is bound to Li atoms accumulated on the surface of the clusters strongly influencing the observed optical spectra.

    16. New Anhydrous Proton Exchange Membrane for Intermediate Temperature Proton Exchange Membrane Fuel Cells (pages 1196–1201)

      Dr. Baoying Sun, Dr. Huanqiao Song, Prof. Xinping Qiu and Prof. Wentao Zhu

      Article first published online: 5 APR 2011 | DOI: 10.1002/cphc.201000848

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      Second skin: The preparation and characterization of a new kind of proton-exchange for fuel cells (see picture) is described. In the proton-conducting membrane of poly(vinylidene fluoride)/poly(ethylene oxide)/dodecyl benzenesulfonic acid, poly(ethylene oxide) is used as a “proton solvent” due to its flexible molecular chain.

      Corrected by:

      Corrigendum: Corrigendum: New Anhydrous Proton Exchange Membrane for Intermediate Temperature Proton Exchange Membrane Fuel Cells

      Vol. 12, Issue 13, 2366, Article first published online: 6 SEP 2011

  9. Preview

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Minireview
    8. Communications
    9. Articles
    10. Preview
    1. You have free access to this content
      Preview: ChemPhysChem 7/2011 (page 1203)

      Article first published online: 8 APR 2011 | DOI: 10.1002/cphc.201190033

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