ChemPhysChem

Cover image for Vol. 15 Issue 5

April 4, 2014

Volume 15, Issue 5

Pages 805–980

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
    1. You have free access to this content
      Cover Picture: Clusters of Ammonium Cation—Hydrogen Bond versus σ-Hole Bond (ChemPhysChem 5/2014) (page 805)

      Prof. Sławomir J. Grabowski

      Version of Record online: 1 APR 2014 | DOI: 10.1002/cphc.201490020

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      The cover picture shows the molecular graphs of NH4+⋅⋅⋅(N2)5 (top) and NH4+⋅⋅⋅(HCN)5 (bottom) clusters. There are four N[BOND]H⋅⋅⋅N hydrogen bonds and one N⋅⋅⋅N σ-hole bond for each cluster. A N⋅⋅⋅N σ-hole bond is formed if all the N[BOND]H bonds of the ammonia cation are involved in the hydrogen bond interactions. Computed electrostatic potentials on the 0.001 au molecular surfaces of the clusters are presentedby S. J. Grabowski on p. 876. Blue corresponds to the maximum (positive) and red to the minimum (negative) electrostatic potential. The molecular graphs of the NH4+⋅⋅⋅N2 and NH4+⋅⋅⋅HCN complexes are also presented, linked through the N[BOND]H⋅⋅⋅N hydrogen bond (right) or through the N⋅⋅⋅N σ-hole bond (left).

    2. You have free access to this content
      Inside Cover: Influence of Spiral Framework on Nonlinear Optical Materials (ChemPhysChem 5/2014) (page 806)

      Yang-Yang Hu, Dr. Shi-Ling Sun, Wen-Tao Tian, Prof. Wei Quan Tian, Dr. Hong-Liang Xu and Prof. Zhong-Min Su

      Version of Record online: 1 APR 2014 | DOI: 10.1002/cphc.201490021

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      For a series of spiral D–π-A frameworks, designed to investigate the relationship between the nonlinear optical response and the spirality of the frameworks, charge transfer occurs in three dimensions due to the attractive spiral frameworks, as shown on p. 929). by H.-L. Xu, Z.-M. Su et al.

  2. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
  3. News

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
  4. Minireview

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
    1. Targeted Manipulation of Metal–Organic Frameworks To Direct Sorption Properties (pages 823–839)

      Andreas Schneemann, Dr. Sebastian Henke, Inke Schwedler and Prof. Roland A. Fischer

      Version of Record online: 11 MAR 2014 | DOI: 10.1002/cphc.201300976

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      Get adjusted! The sorption properties of metal–organic frameworks (MOFs) can be modified in manifold different ways. Linker functionalization, metal exchange, solid-solution approaches, the formation of host–guest complexes, or control over the crystal morphology are the toolkit to tune pore space and function of the next generation of adsorbents (see figure). These methods are highlighted by examples of prominent MOF classes.

  5. Concept

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
    1. Pickering-Emulsion Inversion Strategy for Separating and Recycling Nanoparticle Catalysts (pages 841–848)

      Dr. Yuhong Yu, Luman Fu, Fengwei Zhang, Ting Zhou and Prof. Hengquan Yang

      Version of Record online: 20 FEB 2014 | DOI: 10.1002/cphc.201300962

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      Pick′em out: This Concept article introduces a novel method for in situ recycling of sub-micrometer-sized solid catalysts based on the pH-triggered inversion of Pickering emulsions. Previous investigations are covered aiming at bridging current knowledge and what needs to be achieved in the future.

  6. Communications

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
    1. IR Probes of Protein Microenvironments: Utility and Potential for Perturbation (pages 849–853)

      Dr. Ramkrishna Adhikary, Dr. Jörg Zimmermann, Prof. Philip E. Dawson and Prof. Floyd E. Romesberg

      Version of Record online: 12 FEB 2014 | DOI: 10.1002/cphc.201400017

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      Label with care: nSH3 variants labeled with CN or N3 probes are characterized by IR spectroscopy at five different positions. It is found that both probes are predominantly sensitive to hydration. Unlike carbon-deuterium labels, which are sensitive to their environment and non-perturbative, CN and N3 probes tend to perturb the protein and should therefore be used with caution.

    2. Enantiodifferentiation through Frequency-Selective Pure-Shift 1H Nuclear Magnetic Resonance Spectroscopy (pages 854–857)

      Laura Castañar, Dr. Míriam Pérez-Trujillo, Dr. Pau Nolis, Dr. Eva Monteagudo, Prof. Albert Virgili and Dr. Teodor Parella

      Version of Record online: 20 FEB 2014 | DOI: 10.1002/cphc.201301130

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      Going solo: Frequency-selective 1D 1H nuclear magnetic resonance (NMR) spectroscopy is used for the fast and sensitive determination of chemical-shift differences between overlapped resonances. Fully homodecoupled 1H NMR peaks appear as resolved 1D singlets that can be exploited for enantiodiscrimination studies.

    3. Robust Nonsticky Superhydrophobicity by the Tapering of Aligned ZnO Nanorods (pages 858–861)

      Dr. Jian Tian, Yaping Zhang, Jie Zhu, Zhongzhen Yang and Prof. Xuefeng Gao

      Version of Record online: 3 MAR 2014 | DOI: 10.1002/cphc.201301084

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      Tiptop nanostructures: Robust superhydrophobic nonsticky surfaces that avoid the pinning of water droplets under quasi-static and dynamic conditions can be achieved by the tapering of aligned ZnO nanorods to form nanoneedle films (see figure). The as-synthesized material is obtained by a facile and efficient method of diffusion-limited wet-chemical crystal growth followed by silanization.

    4. Structures of Medium-Sized Ruthenium Clusters: The Octahedral Motif (pages 862–865)

      Eugen Waldt, Prof. Dr. Reinhart Ahlrichs, Prof. Dr. Manfred M. Kappes and Dr. Detlef Schooss

      Version of Record online: 25 FEB 2014 | DOI: 10.1002/cphc.201400011

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      An unexpected structural motif is found for ruthenium clusters. Electron-diffraction measurements combined with density functional theory calculations show that free medium-sized ruthenium clusters form close-packed structures based on octahedral geometries. For Ru19 and Ru44 closed-shell octahedra are formed. In the case of Ru28, a double octahedron is obtained.

  7. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Minireview
    6. Concept
    7. Communications
    8. Articles
    1. Two-Photon-Induced Fluorescence of Isomorphic Nucleobase Analogs (pages 867–871)

      Dr. Richard S. K. Lane, Rosemary Jones, Dr. Renatus W. Sinkeldam, Prof. Dr. Yitzhak Tor and Dr. Steven W. Magennis

      Version of Record online: 6 MAR 2014 | DOI: 10.1002/cphc.201400031

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      Brighter than you think! Two-photon excitation of a series of isomorphic fluorescent uridine mimics demonstrates the potential of nucleobase analogs for the ultra-sensitive detection of nucleic acids.

    2. How Many Molecules are Required to Obtain a Steady Faradaic Current from Mediated Electron Transfer at a Single Nanoparticle on a Supporting Surface? (pages 872–875)

      Enno Kätelhön, Kay J. Krause, Prof. Dr. Bernhard Wolfrum and Prof. Dr. Richard G. Compton

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/cphc.201301197

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      Noise control: The authors investigate the chronoamperometric noise characteristics of electron-transfer reactions occurring on single nanoparticles (NPs) and assemblies of diffusionally isolated NPs on a supporting surface. An expression for the current's signal-to-noise ratio is derived.

    3. Clusters of Ammonium Cation—Hydrogen Bond versus σ-Hole Bond (pages 876–884)

      Prof. Sławomir J. Grabowski

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/cphc.201301176

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      Ammonium cation reaction sites: The NH4+⋅⋅⋅(HCN)n and NH4+⋅⋅⋅(N2)n clusters are analyzed. The coordination number of the ammonium cation in both clusters is eight, and two types of interactions of the cation with the Lewis base centers are possible: N[BOND]H⋅⋅⋅N interactions are hydrogen bonds and H[BOND]N⋅⋅⋅N interactions are classified as σ-hole bonds.

    4. Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties (pages 885–893)

      Somananda Sanyal, Dr. Arun K. Manna and Prof. Swapan K. Pati

      Version of Record online: 3 MAR 2014 | DOI: 10.1002/cphc.201301050

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      Stack the deck: Theoretical calculations were used to explore enhanced charge-carrier mobility and improved optoelectronic properties induced by chemical functionalization of the corrannulene crystal (see figure).

    5. X-ray Absorption Near-Edge Structure and Nuclear Magnetic Resonance Study of the Lithium–Sulfur Battery and its Components (pages 894–904)

      Manu U. M. Patel, Prof. Iztok Arčon, Dr. Giuliana Aquilanti, Prof. Lorenzo Stievano, Dr. Gregor Mali and Dr. Robert Dominko

      Version of Record online: 4 FEB 2014 | DOI: 10.1002/cphc.201300972

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      Battery operation: X-ray absorption spectroscopy (XAS) and Li magic-angle spinning nuclear magnetic resonance (NMR) spectroscopy allow the quantitative determination of intermediate species during the discharge and charge processes of Li–S batteries (see figure). NMR can distinguish between soluble and insoluble polysulfides, and XAS confirms the mobility of polysulfides. Both techniques provide information on the mechanisms during battery operation.

    6. Ab Initio Study of the Adsorption of CO2 on Functionalized Benzenes (pages 905–911)

      Maria G. Frysali, Dr. Emmanuel Klontzas and Prof. George. E. Froudakis

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/cphc.201300952

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      I am attracted to your functional group! The interaction of carbon dioxide with a series of functionalized aromatic molecules (see picture) is studied by using quantum mechanical methods. CH2N3-, COOH-, and SO3H-functionalized benzenes show the highest binding affinity with CO2.

    7. Anion⋅⋅⋅Si Interactions in an Inverse Sandwich Complex: A Computational Study (pages 912–917)

      Dr. Arturo Robertazzi, Dr. James A. Platts and Prof. Dr. Patrick Gamez

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/cphc.201400018

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      Binding through dispersion: Reaction of electron-rich guests (guest=chloride anion or nitrile group) with (per)halogenated hexasilane host rings generates inverse sandwich guest⋅⋅⋅host⋅⋅⋅guest complexes. Thorough computational studies show that the highly stable supramolecular assemblies are obtained through strong guest⋅⋅⋅Si bonding interactions, with dispersion and induction playing a crucial role.

    8. O[BOND]H⋅⋅⋅N and C[BOND]H⋅⋅⋅O Hydrogen Bonds Control Hydration of Pivotal Tropane Alkaloids: Tropinone⋅⋅⋅H2O Complex (pages 918–923)

      Dr. Patricia Écija, Montserrat Vallejo-López, Dr. Luca Evangelisti, Dr. José A. Fernández, Prof. Dr. Alberto Lesarri, Prof. Dr. Walther Caminati and Dr. Emilio J. Cocinero

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/cphc.201301213

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      Control freak: Water interacts with tropinone, forming a hydrogen bond with the amino rather than with the carboxylic group. The effect of single hydration in the equatorial/axial isomer of the common motif of tropane alkaloids is investigated in a supersonic expansion by using microwave spectroscopy. The rotational spectrum reveals the equatorial isomer as the dominant species in tropinone⋅⋅⋅H2O.

    9. Photophysical Evidence of Charge-Transfer-Complex Pairs in Mixed-Linker 5-Amino/5-Nitroisophthalate CAU-10 (pages 924–928)

      Dr. Belén Ferrer, Dr. Mercedes Alvaro, Hermenegildo G. Baldovi, Dr. Helge Reinsch and Prof. Dr. Norbert Stock

      Version of Record online: 3 MAR 2014 | DOI: 10.1002/cphc.201301178

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      They make a fine pair: The photochemistry of two isostructural metal–organic frameworks (MOFs) is studied using flash photolysis. Time-resolved spectroscopy provides evidence for the occurrence of charge transfer between 5-amino- and 5-nitroisophthalate pairs in a mixed-linker MOF.

    10. Influence of Spiral Framework on Nonlinear Optical Materials (pages 929–934)

      Yang-Yang Hu, Dr. Shi-Ling Sun, Wen-Tao Tian, Prof. Wei Quan Tian, Dr. Hong-Liang Xu and Prof. Zhong-Min Su

      Version of Record online: 13 FEB 2014 | DOI: 10.1002/cphc.201301149

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      Spiraling out of control: A series of spiral donor–π–acceptor frameworks based on naphthalene, anthracene, tetracene, and pentacene are designed to investigate the structure–properties relationships. Interestingly, charge transfer in these compounds occurs in three-dimensional directions due to the attractive spiral frameworks, and this is of great importance in the design of nonlinear optical materials.

    11. Characterization and Distribution of Poly(3-hexylthiophene) Phases in an Annealed Blend Film (pages 935–941)

      Rong Hu, Wei Zhang, Peng Wang, Yujun Qin, Ran Liang, Li-Min Fu, Jian-Ping Zhang and Xi-Cheng Ai

      Version of Record online: 3 MAR 2014 | DOI: 10.1002/cphc.201301147

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      Order, order! Spectroelectrochemistry and time-resolved absorption spectroscopy are applied to study poly(3-hexylthiophene) (P3HT) phases in a solvent-vapor annealed P3HT/PCBM (PCBM=[6,6]-phenyl-C61-butyric acid methyl ester) blend film qualitatively and quantitatively. The results confirm that three types of phases co-exist in the film and the P3HT ordered phase plays an important role in charge transport.

    12. Production of Hydrogen by Glycerol Photoreforming Using Binary Nitrogen–Metal-Promoted N-M-TiO2 Photocatalysts (pages 942–949)

      Sean Taylor, Mihir Mehta and Dr. Alexander Samokhvalov

      Version of Record online: 25 FEB 2014 | DOI: 10.1002/cphc.201301140

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      Binary promotion: Superior photocatalytic performance of binary promoted photocatalysts, N-M-TiO2 (M=Co, Ni, Cu), over P25 TiO2 in hydrogen production from glycerol at room temperature under near-UV or visible light is demonstrated. Quantitative determination of hydrogen is performed by continuous inline monitoring. A mechanism for the modulation of the hydrogen yield is proposed based on photoluminescence spectra.

    13. A Time-Dependent DFT Study of the Absorption and Fluorescence Properties of Graphene Quantum Dots (pages 950–957)

      Meilian Zhao, Feng Yang, Prof. Ying Xue, Prof. Dan Xiao and Prof. Yong Guo

      Version of Record online: 3 MAR 2014 | DOI: 10.1002/cphc.201301137

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      Going dotty: Absorption and fluorescence spectra of graphene quantum dots (GQDs) are computed by using time-dependent DFT and solvent effects are considered by using a polarizable continuum model. The absorption wavelength of GQDs in solvents is red-shifted compared with that in the gas phase, whereas little difference in the fluorescent emission in solvents or in the gas phase are observed. The absorption and emission processes of C132 are also discussed in detail (see figure).

    14. Role of Edge Geometry and Magnetic Interaction in Opening Bandgap of Low-Dimensional Graphene (pages 958–965)

      Prof. Yongfu Zhu, Prof. Jianshe Lian and Prof. Qing Jiang

      Version of Record online: 11 MAR 2014 | DOI: 10.1002/cphc.201301127

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      Open up: By using a size-dependent cohesive energy formula for two-dimensional coordination materials, the bandgap openings of ideal graphene quantum dots and nanoribbons are investigated. The openings are dominated by the change in atomic cohesive energy, but can be influenced by the dimension, the edge geometry, and the magnetic interaction.

    15. The Strained Sesquiterpene β-Caryophyllene as a Probe for the Solvent-Assisted Epoxidation Mechanism (pages 966–973)

      Bart Steenackers, Alexander Neirinckx, Prof. Dr. Luc De Cooman, Prof. Dr. Ive Hermans and Prof. Dr. Dirk De Vos

      Version of Record online: 24 FEB 2014 | DOI: 10.1002/cphc.201300981

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      The solvent solves it! The strained cyclic sesquiterpene β-caryophyllene is smoothly epoxidized with hydrogen peroxide in simple alcoholic solvents without any catalyst. Through a kinetic study and computational analysis, the importance of the hydrogen-bond-forming properties of the solvent is demonstrated.

    16. Hierarchical Hybrid Peroxidase Catalysts for Remediation of Phenol Wastewater (pages 974–980)

      Xiaonan Duan, Dr. Stéphane C. Corgié, Prof. Daniel J. Aneshansley, Prof. Peng Wang, Prof. Larry P. Walker and Prof. Emmanuel P. Giannelis

      Version of Record online: 20 FEB 2014 | DOI: 10.1002/cphc.201300808

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      Supporting the clean-up: Horseradish peroxidase (HRP)–magnetic nanoparticles are demonstrated as hierarchical hybrid catalysts for the removal of phenol from water. The catalysts exhibit a three times higher activity than free HRP and in comparison are able to remove three times more phenol. Reusability is improved when the hybrids are supported on micron-scale magnetic particles, and can be retained with a specially designed magnetically driven reactor.

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