ChemPhysChem

Cover image for Vol. 14 Issue 8

June 3, 2013

Volume 14, Issue 8

Pages 1505–1745

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. You have free access to this content
      Cover Picture: A Pedagogical Perspective on Ambipolar FETs (ChemPhysChem 8/2013) (page 1505)

      Prof. Moon Sung Kang and Prof. C. Daniel Frisbie

      Article first published online: 24 MAY 2013 | DOI: 10.1002/cphc.201390036

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      The cover picture shows the potential profile along the channel of an ambipolar organic field effect transistor (OFET), which is key to understanding the device operation, as explained on p. 1547 by M. S. Kang and C. D. Frisbie.

    2. You have free access to this content
      Inside Cover: Spectroscopic Analysis of Two Distinct Equilibrium States for the Exchange Reaction of Sodium Cholate and Oligo-DNA on Single-Walled Carbon Nanotubes (ChemPhysChem 8/2013) (page 1506)

      Yuichi Kato, Prof. Yasuro Niidome and Prof. Naotoshi Nakashima

      Article first published online: 24 MAY 2013 | DOI: 10.1002/cphc.201390037

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      Analysis based on sodium cholate (SC) concentration-dependent single-walled carbon nanotubes (SWNTs) spectra reveals that two distinct equilibrium states exist in the exchange reaction of SC and oligo-DNA on the surfaces of SWNTs, as shown on p. 1652 by N. Nakashima et al.

  2. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. Graphical Abstract: ChemPhysChem 8/2013 (pages 1507–1515)

      Article first published online: 24 MAY 2013 | DOI: 10.1002/cphc.201390038

  3. Editor's Selection

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. Editors' Selection: ChemPhysChem 8/2013 (page 1516)

      Article first published online: 24 MAY 2013 | DOI: 10.1002/cphc.201390039

  4. News

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
  5. Review

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment (pages 1526–1545)

      Prof. Dr. Karen Hemelsoet, Jeroen Van der Mynsbrugge, Kristof De Wispelaere, Prof. Dr. Michel Waroquier and Prof. Dr. Veronique Van Speybroeck

      Article first published online: 17 APR 2013 | DOI: 10.1002/cphc.201201023

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      Converting methanol: The methanol-to-olefins (MTO) process is one of the most prominent technologies to bypass crude oil in the production of light olefins. The conversion of methanol occurs over an acidic heterogeneous porous material and many parameters influence the MTO activity and selectivity. This review summarizes proposed reaction routes of both olefin production and catalyst deactivation and points out new developments such as emerging MTO materials and the use of molecular dynamics.

  6. Concept

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. A Pedagogical Perspective on Ambipolar FETs (pages 1547–1552)

      Prof. Moon Sung Kang and Prof. C. Daniel Frisbie

      Article first published online: 14 MAR 2013 | DOI: 10.1002/cphc.201300014

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      What a picture is worth: The operation of an ambipolar field-effect transistor (FET) is described graphically, based on a simple diagram depicting the gate voltage-channel potential profile relative to the injection threshold voltage of charge carriers.

  7. Communications

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. In Situ Study of CO Oxidation on HOPG-Supported Pt Nanoparticles (pages 1553–1557)

      Dr. Soeren Porsgaard, Dr. Luis K. Ono, Dr. Helene Zeuthen, Dr. Jan Knudsen, Dr. Joachim Schnadt, Dr. Lindsay R. Merte, Dr. Jacques Chevallier, Dr. Stig Helveg, Dr. Miquel Salmeron, Dr. Stefan Wendt and Dr. Flemming Besenbacher

      Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201300217

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      Catalyzed CO oxidation: A newly designed high-pressure flow cell is utilized to study CO oxidation on Pt nanoparticles in situ by simultaneous quadrupole mass spectrometry and high-pressure X-ray photoelectron spectroscopy. The spectroscopy data show that the active catalyst consists of metallic Pt with both chemisorbed O and patches/shell of surface oxides.

    2. Magic Numbers in the Solvation of the Propofol Dimer (pages 1558–1562)

      Dr. Iker León, Dr. Judith Millán, Dr. Emilio J. Cocinero, Prof. Alberto Lesarri and Dr. José A. Fernández

      Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201300205

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      Five waters make a pentagon: Formation of particularly stable propofol2(H2O)5 clusters in propofol/water/He expansions is observed. Their origin seems to be related to the formation of particularly stable pentameric water clusters.

    3. Enhanced Supercapacitor Performance of N-Doped Mesoporous Carbons Prepared from a Gelatin Biomolecule (pages 1563–1569)

      Dr. Dattatray S. Dhawale, Dr. Gurudas P. Mane, Stalin Joseph, Dr. Chokkalingam Anand, Prof. Katsuhiko Ariga and Prof. Ajayan Vinu

      Article first published online: 26 MAR 2013 | DOI: 10.1002/cphc.201300132

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      Nitrogen-containing mesoporous carbon electrodes with tunable pore diameters for supercapacitor applications are synthesized by the nanocasting technique using a naturally abundant gelatin polymer as the single precursor for nitrogen and carbon.

    4. Enhancement of the Quinoidal Character for Smaller [n]Cycloparaphenylenes Probed by Raman Spectroscopy (pages 1570–1572)

      Dr. Mamoru Fujitsuka, Takahiro Iwamoto, Dr. Eiichi Kayahara, Prof. Shigeru Yamago and Prof. Tetsuro Majima

      Article first published online: 20 MAR 2013 | DOI: 10.1002/cphc.201300144

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      Quinoidal hoop-shaped macrocycles: Raman spectra of cycloparaphenylenes of different sizes are measured and compared with those of linear oligoparaphenylenes and theoretical calculations. In the cases of cycloparaphenylenes, peak positions of C[DOUBLE BOND]C/C[BOND]C stretches significantly depend on the size of the oligomer (see picture), indicating an enhancement of the quinoidal character of smaller cycloparaphenylenes.

    5. Electronic Structures and Energies of Fe2(CO)n (n=0–9) (pages 1573–1576)

      Qiang Li, Yan-Ni Li, Tao Wang, Dr. Sheng-Guang Wang, Chun-Fang Huo, Dr. Yong-Wang Li, Dr. Jianguo Wang and Dr. Haijun Jiao

      Article first published online: 19 MAR 2013 | DOI: 10.1002/cphc.201300076

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      The most stable unsaturated Fe2(CO)n (n=1–8) complexes have terminal carbonyls. A stepwise CO coordination takes place first on one Fe center [Fe[BOND]Fe(CO)4] and then on the second one [(CO)4Fe[BOND]Fe(CO)4].

    6. Bimetallic AuAg Nanoparticles: Enhancing the Catalytic Activity of Au for Reduction Reactions in the Liquid Phase by Addition of Ag (pages 1577–1581)

      Dr. Willian G. Menezes, Björn Neumann, Dr. Volkmar Zielasek, Dr. Karsten Thiel and Prof. Dr. Marcus Bäumer

      Article first published online: 16 APR 2013 | DOI: 10.1002/cphc.201201100

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      Teamwork of noble partners: The preparation and catalytic properties of small, highly stable, and monodisperse Au-, Ag- and bimetallic AuAg-nanoparticles with well-defined compositions are reported.

  8. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Editor's Selection
    5. News
    6. Review
    7. Concept
    8. Communications
    9. Articles
    1. Chiral Induction and Amplification in Supramolecular Systems at the Liquid–Solid Interface (pages 1583–1590)

      Dr. Hong Xu, Elke Ghijsens, Dr. Subi J. George, Martin Wolffs, Dr. Željko Tomović, Prof. Albertus P. H. J. Schenning and Prof. Steven De Feyter

      Article first published online: 5 APR 2013 | DOI: 10.1002/cphc.201300212

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      Sir, yes sir! Chiral induction and amplification in surface-confined supramolecular monolayers are investigated at the liquid–solid interface. Scanning tunneling microscopy proves that achiral molecules can self-assemble into globally chiral patterns through induction by chiral solvents or by a novel chiral amplification method.

    2. Influence of the Li⋅⋅⋅π Interaction on the H/X⋅⋅⋅π Interactions in HOLi⋅⋅⋅C6H6⋅⋅⋅HOX/XOH (X=F, Cl, Br, I) Complexes (pages 1591–1600)

      Prof. Yanli Zeng, Dr. Wenjie Wu, Dr. Xiaoyan Li, Prof. Shijun Zheng and Prof. Lingpeng Meng

      Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201300075

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      Under the influence: MP2 calculations and the quantum theory of atoms in molecules are used to study the influence of the Li⋅⋅⋅π interaction on the interactions in HOLi⋅⋅⋅C6H6⋅⋅⋅HOX/XOH (X=F, Cl, Br, I) complexes (see picture). Results show that the addition of the Li⋅⋅⋅π interaction to benzene weakens the H⋅⋅⋅π and X⋅⋅⋅π interactions, and that the effect of the Li⋅⋅⋅π interaction on the hydrogen bond is greater than that on the halogen bond.

    3. Mechanism and Nature of the Different Viscosity Sensitivities of Hemicyanine Dyes with Various Heterocycles (pages 1601–1608)

      Jianfang Cao, Chong Hu, Fei Liu, Wen Sun, Dr. Jiangli Fan, Dr. Fengling Song, Dr. Shiguo Sun and Prof. Dr. Xiaojun Peng

      Article first published online: 9 APR 2013 | DOI: 10.1002/cphc.201300049

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      Through thick and thin: Two excited-state deactivation pathways exist for carbazole-based hemicyanine molecular rotors: nonradiative by twisted intramolecular charge transfer (TICT) in nonviscous media and fluorescent emission (fluo) in viscous media due to suppression of intramolecular rotation (see picture). They thus have applications as viscosity-sensitive fluorescent probes.

    4. Proton-Coupled Self-Assembly of a Porphyrin-Naphthalenediimide Dyad (pages 1609–1617)

      Siyu Tu, Se Hye Kim, Jojo Joseph, Prof. David A. Modarelli and Prof. Jon R. Parquette

      Article first published online: 5 APR 2013 | DOI: 10.1002/cphc.201300023

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      Proton-coupled 1D assembly: The amphiphilic self-assembly of a porphyrin–NDI dyad into 1D nanorods proceeds with concomitant proton transfer in CHCl3. The nanorods engage in π–π contacts that improve photoinduced charge-transfer rate constants, in contrast to the short-range aggregates in THF that lack these contacts.

    5. Specific Transport of Target Molecules by Motor Proteins in Microfluidic Channels (pages 1618–1625)

      Dr. Mehmet C. Tarhan, Prof. Ryuji Yokokawa, Dr. Fabrice O. Morin and Prof. Hiroyuki Fujita

      Article first published online: 20 MAR 2013 | DOI: 10.1002/cphc.201300022

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      A good sort: The proof of concept of a sorting device employing selective capture of distinct target molecules and transport of the sorted molecules to different predefined directions is presented (see picture). It combines the bottom-up functionality of biological systems with the top-down handling capabilities of micro-electromechanical systems technology.

    6. Dispersion of Graphene Sheets in Aqueous Solution by Oligodeoxynucleotides (pages 1626–1632)

      Dr. Li-Jun Liang, Prof. Tao Wu, Dr. Yu Kang and Prof. Qi Wang

      Article first published online: 2 APR 2013 | DOI: 10.1002/cphc.201201084

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      Squeezed out: Dispersions of graphene sheets in water are stabilized by single-stranded oligodeoxynucleotides (ssODNs) of adequate size and number according to molecular dynamics simulations, but layer-to-layer aggregation of graphene sheets is observed on the nanosecond timescale when the size and number of ssODNs are insufficient (see picture).

    7. Analyzing the Vibrational Signatures of Thiophenol Adsorbed on Small Gold Clusters by DFT Calculations (pages 1633–1645)

      Conrard Giresse Tetsassi Feugmo and Dr. Vincent Liégeois

      Article first published online: 16 APR 2013 | DOI: 10.1002/cphc.201201077

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      Vibrational fingerprint: Using density functional theory, the IR and Raman signatures of thiophenol adsorbed on gold clusters are calculated by mimicking the different types of adsorption sites. The evolution of the vibrational normal modes of isolated TP and TP adsorbed on different clusters is examined, and the IR and Raman signatures are analyzed by using group coupling matrices and atomic contribution patterns.

    8. Silica/Silicone Nanofilament Hybrid Coatings with Almost Perfect Superhydrophobicity (pages 1646–1651)

      Prof. Junping Zhang and Prof. Stefan Seeger

      Article first published online: 24 APR 2013 | DOI: 10.1002/cphc.201200995

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      Staying dry: Coatings with almost perfect superhydrophobicity are obtained by selective growth of silicone nanofilaments on aggregated silica particles, which generates two-tier structures resembling a field of grassland with thickets.

    9. Spectroscopic Analysis of Two Distinct Equilibrium States for the Exchange Reaction of Sodium Cholate and Oligo-DNA on Single-Walled Carbon Nanotubes (pages 1652–1655)

      Yuichi Kato, Prof. Yasuro Niidome and Prof. Naotoshi Nakashima

      Article first published online: 25 MAR 2013 | DOI: 10.1002/cphc.201300020

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      How to equilibrate? Absorption spectroscopy reveals that two different equilibrium states are existent for the exchange reaction (see picture) of sodium cholate (SC) and oligo-DNA on single-walled carbon nanotubes (SWNTs). This is derived from the transitions of the adsorption structures of different chirality-types of SWNTs and SC/DNA at certain SC concentrations below the critical micelle concentration of SC.

    10. Intramolecular Pnicogen Interactions in PHF[BOND](CH2)n[BOND]PHF (n=2–6) Systems (pages 1656–1665)

      Dr. Goar Sánchez-Sanz, Prof. Ibon Alkorta, Dr. Cristina Trujillo and Prof. José Elguero

      Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201300145

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      The way to interact: A computational study of the intramolecular pnicogen bond in PHF[BOND](CH2)n[BOND]PHF (n=2–6) systems is carried out. For each compound, two different conformations, (R,R) and (R,S), are considered on the basis of the chirality of the phosphine groups. The characteristics of the closed conformers, in which the pnicogen interaction occurs, are compared with those of the extended conformer.

    11. Molecule-Induced Peroxide Homolysis (pages 1666–1669)

      Natascia Turrà, Dr. Ulrich Neuenschwander and Prof. Dr. Ive Hermans

      Article first published online: 4 APR 2013 | DOI: 10.1002/cphc.201300130

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      A radical is born: Evidence is provided that radicals are easily generated in a bimolecular reaction between alkyl hydroperoxide, the primary chain product during an auto-oxidation, and compounds featuring weak H atoms, such as olefins and dienes. Such compounds are therefore not only more reactive towards radicals; they also greatly assist in their formation.

    12. Harnessing Electron Transfer from the Perchlorotriphenylmethide Anion to Y@C82(C2v) to Engineer an Endometallofullerene-Based Salt (pages 1670–1675)

      Dr. Ivan E. Kareev, Dr. Elena Laukhina, Dr. Vyacheslav P. Bubnov, Dr. Vyacheslav M. Martynenko, Vega Lloveras, Dr. José Vidal-Gancedo, Dr. Marta Mas-Torrent, Prof. Jaume Veciana and Prof. Concepció Rovira

      Article first published online: 28 MAR 2013 | DOI: 10.1002/cphc.201300107

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      Add a pinch of salt: A [Y@C82(C2v)]-based salt with a complex cation is prepared in high yield by reacting Y@C82(C2v) with the [K+([18]crown-6)]PTM salt (PTM=perchlorotriphenylmethide anion; see picture); this ionic Y@C82-based compound reveals outstanding stability in solution and in the solid state.

    13. Surface Properties of Anatase TiO2 Nanowire Films Grown from a Fluoride-Containing Solution (pages 1676–1685)

      Dr. Thomas Berger, Dr. Juan A. Anta and Dr. Víctor Morales-Flórez

      Article first published online: 25 MAR 2013 | DOI: 10.1002/cphc.201300024

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      Annealing hits the nail: Mild thermal annealing of anatase TiO2 nanowire films obtained by chemical-bath deposition results in nanostructured anatase with enhanced photoelectrocatalytic properties (see picture) compared to as-deposited films. The improved performance is attributed to a temperature-induced decrease of recombination centers and the concomitant increase of adsorption and reaction sites.

    14. Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111) (pages 1686–1695)

      Dr. Aditya Savara, Dr. Wiebke Ludwig and Dr. Swetlana Schauermann

      Article first published online: 12 APR 2013 | DOI: 10.1002/cphc.201300179

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      Tell me how: The mechanism of hydrogen recombination on a Pd(111) single crystal and well-defined Pd nanoparticles is studied using pulsed multi-molecular beam techniques and the H2/D2 isotope exchange reaction. It is found that various kinetic models are required to account for the observed phenomena.

    15. Impact of Tube Curvature on the Ground-State Magnetism of Axially Confined Single-Walled Carbon Nanotubes of the Zigzag-Type (pages 1696–1702)

      Dr. Jianhua Wu and Dr. Frank Hagelberg

      Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201201074

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      Magnetic carbon nanostructures are explored by density functional theory calculations on axially confined, single-walled carbon nanotubes (SWCNTs) of the (n,0)-type with n=5–24. For SWCNTs with n≥7, antiferromagnetic (AFM) order is favored energetically over ferromagnetic (FM) order for all lengths L investigated, whereas for n=5, 6 the magnetic phase varies with tube length (see picture).

    16. Kinetics of Homolytic Substitutions by Hydrogen Atoms at Thiols and Sulfides (pages 1703–1722)

      Dr. Aäron G. Vandeputte, Prof. Dr. Marie-Françoise Reyniers and Prof. Dr. Guy B. Marin

      Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201201049

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      The group additive coup: This work presents rate rules that allow homolytic substitution reactions of hydrogen radicals on organosulfur compounds to be modeled. The model succeeds in reproducing CBS-QB3//BMK/6-311G(2d,d,p) rate coefficients within a factor of two and experimental data within a factor of five.

    17. Conformational Sensitivity in Photoelectron Circular Dichroism of 3-Methylcyclopentanone (pages 1723–1732)

      Dr. Stefano Turchini, Dr. Daniele Catone, Dr. Nicola Zema, Dr. Giorgio Contini, Dr. Tommaso Prosperi, Prof. Piero Decleva, Prof. Mauro Stener, Dr. Flaminia Rondino, Dr. Susanna Piccirillo, Dr. Kevin C. Prince  and Prof. Maurizio Speranza

      Article first published online: 9 APR 2013 | DOI: 10.1002/cphc.201200975

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      Dichroism and conformers: Temperature-dependent photoelectron circular dichroism (PECD) studies of the HOMO state and the carbonyl carbon 1s core level of R-3-methylcyclopentanone (R-3-MCP) allowed to separate the contributions of each conformer, showing how the PECD methodology can be sensitive to the conformational and structural changes of unoriented chiral molecules.

    18. Interaction Modes and Absolute Affinities of α-Amino Acids for Mn2+: A Comprehensive Picture (pages 1733–1745)

      M. Hassan Khodabandeh, Hamid Reisi, Dr. Mehdi D. Davari, Prof. Karim Zare, Prof. Mansour Zahedi and Prof. Gilles Ohanessian

      Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201200964

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      The full works: The first complete series of affinities of a divalent metal ion (Mn2+) for all amino acids calculated at the B3LYP and CCSD(T) levels of theory is presented (see figure). The trends are compared with those for other cations.

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