ChemPhysChem

Cover image for Vol. 13 Issue 13

September 17, 2012

Volume 13, Issue 13

Pages 3065–3231

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Highlight
    6. Communications
    7. Articles
    8. Book Review
    1. You have free access to this content
      Cover Picture: Molecular Organization of Various Collagen Fragments as Revealed by Atomic Force Microscopy and Diffusion-Ordered NMR Spectroscopy (ChemPhysChem 13/2012) (page 3065)

      Sabine Stötzel, Dr. Marloes Schurink, Dr. Hans Wienk, Uschi Siebler, Dr. Monika Burg-Roderfeld, Dr. Thomas Eckert, Bianca Kulik, Dr. Rainer Wechselberger, Judith Sewing, Prof. Dr. Jürgen Steinmeyer, Dr. Steffen Oesser, Prof. Dr. Rolf Boelens and Prof. Dr. Hans-Christian Siebert

      Article first published online: 7 SEP 2012 | DOI: 10.1002/cphc.201290060

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      Four biophysical/biochemical methods are combined in a strategic way in order to analyse bioactive collagen fragments on a submolecular level. AFM, NMR, molecular modelling and cell-biological assays allow a deeper understanding of the biomedical potential of these highly heterogenous peptide mixtures, as shown on p. 3117 ff. by H.-C. Siebert et al.

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      Inside Cover: Ionic Liquids Can Be More Hydrophobic than Chloroform or Benzene (ChemPhysChem 13/2012) (page 3066)

      Christian Roth, Anika Rose and Prof. Dr. Ralf Ludwig

      Article first published online: 7 SEP 2012 | DOI: 10.1002/cphc.201290061

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      On p. 3102 ff., Ludwig et al. report infrared measurements on trace amounts of water dissolved in ionic liquids. Using water as a sensitive probe they show that ionic liquids can be more hydrophobic than molecular liquids. This is a surprising result, given that the liquid material consists solely of ions.

  2. Graphical Abstract

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

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Highlight
    6. Communications
    7. Articles
    8. Book Review
    1. The Ups and Downs of Chemistry (pages 3082–3083)

      Article first published online: 7 SEP 2012 | DOI: 10.1002/cphc.201200707

  4. Highlight

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Highlight
    6. Communications
    7. Articles
    8. Book Review
    1. Dynamic Atomic Force Microscopy for Ionic Liquids: Massless Model Shows the Way (pages 3085–3086)

      Rajdeep Singh Payal and Prof. Dr. Sundaram Balasubramanian

      Article first published online: 14 JUN 2012 | DOI: 10.1002/cphc.201200380

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      Interface unveiled: A new massless model for use in dynamic atomic force microscopy experiments aids in the study of solid–liquid interfaces of viscous liquids.

  5. Communications

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    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Highlight
    6. Communications
    7. Articles
    8. Book Review
    1. You have full text access to this OnlineOpen article
      Formation and Stability of Bulk Carbonic Acid (H2CO3) by Protonation of Tropospheric Calcite (pages 3087–3091)

      Juergen Bernard, Markus Seidl, Prof. Dr. Erwin Mayer and Prof. Dr. Thomas Loerting

      Article first published online: 15 JUN 2012 | DOI: 10.1002/cphc.201200422

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      A myth debunked: H2CO3 may form in the atmosphere from mineral dust in the presence of acid and remain stable there for long periods even in the presence of rather high relative humidity. The image illustrates the mechanism of its formation on the background image of Saharan dust transported to the west of Spain and North Africa.

    2. Magnetic Properties of Gold Nanoparticles: A Room-Temperature Quantum Effect (pages 3092–3097)

      Romain Gréget, Gareth L. Nealon, Bertrand Vileno, Prof. Philippe Turek, Christian Mény, Frédéric Ott, Alain Derory, Emilie Voirin, Eric Rivière, Andrei Rogalev, Fabrice Wilhelm, Loïc Joly, William Knafo, Géraldine Ballon, Emmanuel Terazzi, Jean-Paul Kappler, Bertrand Donnio and Jean-Louis Gallani

      Article first published online: 29 JUN 2012 | DOI: 10.1002/cphc.201200394

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      Persistent currents: The magnetism of Au nanoparticles might result from persistent currents. Limited portions of a given sample may even support self-sustained currents, thus exhibiting remnant magnetization and hysteresis. Observing such a quantum effect at room temperature with user-friendly samples opens unforeseen possibilities.

    3. UFJCOSY: A Fast 3D NMR Method for Measuring Isotopic Enrichments in Complex Samples (pages 3098–3101)

      Dr. Patrick Giraudeau, Edern Cahoreau, Dr. Stéphane Massou, Meerakhan Pathan, Prof. Jean-Charles Portais and Prof. Serge Akoka

      Article first published online: 26 JUN 2012 | DOI: 10.1002/cphc.201200255

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      A fast 3D NMR method is described (see picture), which gives access to site-specific 13C isotopic enrichments in complex biological mixtures in a few minutes. It relies on a hybrid strategy combining ultrafast and conventional 2D NMR acquisition techniques.

    4. Ionic Liquids Can Be More Hydrophobic than Chloroform or Benzene (pages 3102–3105)

      Christian Roth, Anika Rose and Prof. Dr. Ralf Ludwig

      Article first published online: 27 JUN 2012 | DOI: 10.1002/cphc.201200436

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      Dislike water: Using a combined experimental and theoretical approach, we show that ionic liquids can be more hydrophobic than the organic solvents (see picture), such as chloromethane or benzene. This is quite surprising for a liquid consisting solely of ions which are expected to interact rigorously with water. It is demonstrated that the stretching frequencies of dissolved water molecules are sensitive probes for the hydrophobicity of ion surfaces.

    5. The Chemical Bond in Carbonyl and Sulfinyl Groups Studied by Soft X-ray Spectroscopy and ab Initio Calculations (pages 3106–3111)

      Dr. Kaan Atak, Nicholas Engel, Kathrin M. Lange, Ronny Golnak, Malte Gotz, Mikhail Soldatov, Prof. Dr. Jan-Erik Rubensson, Prof. Dr. Nobuhiro Kosugi and Prof. Dr. Emad F. Aziz

      Article first published online: 21 JUN 2012 | DOI: 10.1002/cphc.201200314

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      The polar character of the sulfinyl bond, which determines many of the properties of dimethyl sulfoxide (DMSO), is a result of charge transfer in low-lying π-type orbitals. This characteristic—together with the wide energy gap between the highest occupied and the lowest unoccupied molecular orbitals of this substance—makes DMSO a relatively inert aprotic solvent with strong nucleophilicity and electrophilicity.

    6. Synergetic Effect in Triplet–Triplet Annihilation Upconversion: Highly Efficient Multi-Chromophore Emitter (pages 3112–3115)

      Dr. Andrey Turshatov, Dmitry Busko, Dr. Yuri Avlasevich, Dr. Tzenka Miteva, Prof. Dr. Katharina Landfester and Prof. Dr. Stanislav Baluschev

      Article first published online: 15 JUN 2012 | DOI: 10.1002/cphc.201200306

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      The synergetic effect on the efficiency of triplet–triplet-annihilation-assisted photon upconversion, as a result of a synthetic procedure for simultaneous and independent optimization of the intrinsic efficiencies of triplet–triplet transfer and triplet–triplet annihilation, is demonstrated (see picture). The new system shows high upconversion quantum yields of order of 0.11.

  6. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Highlight
    6. Communications
    7. Articles
    8. Book Review
    1. Molecular Organization of Various Collagen Fragments as Revealed by Atomic Force Microscopy and Diffusion-Ordered NMR Spectroscopy (pages 3117–3125)

      Sabine Stötzel, Dr. Marloes Schurink, Dr. Hans Wienk, Uschi Siebler, Dr. Monika Burg-Roderfeld, Dr. Thomas Eckert, Bianca Kulik, Dr. Rainer Wechselberger, Judith Sewing, Prof. Dr. Jürgen Steinmeyer, Dr. Steffen Oesser, Prof. Dr. Rolf Boelens and Prof. Dr. Hans-Christian Siebert

      Article first published online: 28 JUN 2012 | DOI: 10.1002/cphc.201200284

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      AFM techniques and DOSY NMR spectroscopy are complementary biophysical methods for obtaining stuctural and size information on collagen hydrolysates, which contain bioactive collagen fragments.

    2. Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study (pages 3126–3133)

      Dr. Yuling Zhao, Dr. Xiaomin Liu, Prof. Jianji Wang and Prof. Suojiang Zhang

      Article first published online: 21 JUN 2012 | DOI: 10.1002/cphc.201200286

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      Role-playing: The dissolution ability of an ionic liquid (IL) for cellulose can be modulated by tailoring the cation of the IL. A heterocyclic cation with high polarity and a shorter alkyl chain is a rational selection, and addition of any electron-withdrawing groups to alkyl chain aids the process (see picture).

    3. Ground and Electronically Excited Singlet-State Structures of 5-Fluoroindole Deduced from Rotationally Resolved Electronic Spectroscopy and ab Initio Theory (pages 3134–3138)

      Christian Brand, Olivia Oeltermann, Martin Wilke, Prof. Dr. Jörg Tatchen and Prof. Dr. Michael Schmitt

      Article first published online: 22 JUN 2012 | DOI: 10.1002/cphc.201200345

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      No vibrations: Rotationally resolved electronic spectra of 5-fluoroindole (see picture) show that for a substituent with a negative inductive effect in the 5-position, the Lb state lies below the La, whereas this order is reversed for negative mesomeric effect substituents in the 5-position, for example, in 5-cyanoindole.

    4. Electronic Excitation of [(μ42-alkyne)Rh4(CO)8(μ-CO)2]: An In Situ UV/Vis Spectroscopy, Spectral Reconstruction and DFT Study (pages 3139–3145)

      Dr. Feng Gao, Dr. Michael B. Sullivan, Prof. Gulnara M. Kuramshina, Dr. Liangfeng Guo and Dr. Marc Garland

      Article first published online: 15 JUN 2012 | DOI: 10.1002/cphc.201200206

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      Pure electronic spectra” of several air-sensitive complexes, namely, [Rh4(CO)9(μ-CO)3] and its alkyne derivatives [(μ42-alkyne)Rh4(CO)8(μ-CO)2], are determined by application of the band-target entropy minimization family of algorithms to their in situ UV/Vis spectra. The resulting spectra are then compared to their TD-DFT predicted counterparts (see figure) to understand the electronic excitations.

    5. Continuous Synthesis of Peralkylated Imidazoles and their Transformation into Ionic Liquids with Improved (Electro)Chemical Stabilities (pages 3146–3157)

      Cedric Maton, Nils De Vos, Bart I. Roman, Evert Vanecht, Dr. Neil R. Brooks, Prof. Dr. Koen Binnemans, Stijn Schaltin, Prof. Dr. Jan Fransaer and Prof. Dr. Christian V. Stevens

      Article first published online: 22 JUN 2012 | DOI: 10.1002/cphc.201200343

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      Completely alkylated imidazoles are synthesized via a selective continuous flow process and then transformed into their corresponding peralkylated imidazolium ionic liquids (see picture). Although completely substituted, the melting points and viscosities are within the workable range. The increased substitution exerts a beneficial influence on the decomposition temperature and cathodic stability and allows these ionic liquids to be applied in strong alkaline media.

    6. Cooperative and Diminutive Interplay Between Lithium and Dihydrogen Bonding in F3YLi…NCH…HMH and F3YLi…HMH…HCN Triads (Y=C, Si; M=Be, Mg) (pages 3158–3162)

      Dr. Mohammad Solimannejad

      Article first published online: 15 JUN 2012 | DOI: 10.1002/cphc.201200333

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      Position matters: MP2 calculations provide information on F3YLi…NCH…HMH and F3YLi…HMH…HCN triads (Y= C, Si; M= Be, Mg) which are connected by lithium and dihydrogen bonds (see picture). A cluster with a central molecule being both an electron donor and an electron acceptor is cooperative, whereas if the central molecule acts as double electron donor, the cluster is diminutive. Our findings are useful in molecular recognition, and crystal engineering.

    7. Sensitisation of the Near-Infrared Emission of NdIII from the Singlet State of Porphyrins Bearing Four 8-Hydroxyquinolinylamide Chelates (pages 3163–3171)

      Dr. Aurélie Guenet, Dr. Fabrice Eckes, Prof. Dr. Véronique Bulach, Dr. Cristian A. Strassert, Prof. Dr. Luisa De Cola and Prof. Dr. Mir Wais Hosseini

      Article first published online: 16 JUL 2012 | DOI: 10.1002/cphc.201200328

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      Sensitive areas: The α4 atropoisomer of a tetraaryl porphyrin and its PdII complex, both bearing four hydroxyquinolinyl chelating units on the porphyrin backbone, bind a NdIII centre to afford a mononuclear or a heterobinuclear anionic species. The near-IR emission of the lanthanide centred at 1064 nm is observed upon excitation of the Soret band (see picture). Sensitisation proceeds mainly from the singlet state of the porphyrin.

    8. Ground-State and Excitation Spectra of a Strongly Correlated Lattice by the Coupled Cluster Method (pages 3172–3178)

      Dr. Alessandro Mirone

      Article first published online: 26 JUN 2012 | DOI: 10.1002/cphc.201200317

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      A spectral coupled cluster method in which the ground and excited states appear as resonances in the spectra and the resolvent can be iteratively improved in selected spectral regions is applied to a model MnO2 plane derived from previous experimental absorption spectroscopy and X-ray scattering studies (see picture).

    9. Water-in-Oil Micro-Emulsion Enhances the Secondary Structure of a Protein by Confinement (pages 3179–3184)

      Dr. Stepan Shipovskov , Prof. Cristiano L. P. Oliveira , Søren Vrønning Hoffmann, Dr. Leif Schauser, Prof. Duncan S. Sutherland, Prof. Flemming Besenbacher and Prof. Jan Skov Pedersen

      Article first published online: 21 JUN 2012 | DOI: 10.1002/cphc.201200295

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      Near-physiological conditions under which a protein is still solvated are achieved by confining osteopontin (OPN) in an inverse microemulsion droplet. Small-angle X-ray and dynamic light scattering show that OPN changes from being a flexible protein in aqueous solution to attaining a less flexible and more compact structure inside microemulsion droplets (see picture).

    10. Photoactivated Nitrene Chemistry to Prepare Gold Nanoparticle Hybrids with Carbonaceous Materials (pages 3185–3193)

      Kristen E. Snell, Dr. Hossein Ismaili and Prof. Dr. Mark S. Workentin

      Article first published online: 22 JUN 2012 | DOI: 10.1002/cphc.201200240

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      Multitool: Photolysis of organic solvent soluble aryl azide-modified gold nanoparticles (N3-AuNPs) results in the generation of interfacial reactive nitrene intermediates. The high reactivity of the nitrenes is utilized to tether the AuNP to the native surface of carbon nanotubes, and reduce graphene oxide and micro-diamond powder (see picture).

    11. A First-Principle Calculation of Sulfur Oxidation on Metallic Ni(111) and Pt(111), and Bimetallic Ni@Pt(111) and Pt@Ni(111) Surfaces (pages 3194–3203)

      Chen-Hao Yeh and Prof. Dr. Jia-Jen Ho

      Article first published online: 27 JUN 2012 | DOI: 10.1002/cphc.201200215

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      An ideal mix: Calculations show that sulfur oxidation on the Pt@Ni(111) surface takes place more readily than on pure Pt(111) or Ni(111) surfaces at either room temperature or high temperatures. The S contaminant on the Pt@Ni electrode is converted into SO2(g) (see picture).

    12. Multichromophoric Calix[4]arenes: Effect of Interchromophore Distances on Linear and Nonlinear Optical Properties (pages 3204–3209)

      Dr. Raquel Andreu, Dr. Santiago Franco, Prof. Javier Garín, Judith Romero, Dr. Belén Villacampa, Dr. María Jesús Blesa and Dr. Jesús Orduna

      Article first published online: 15 JUN 2012 | DOI: 10.1002/cphc.201200203

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      NLO response and effect: Multichromophoric calix[4]arenes with two or four disperse red one moieties linked to the lower rim have been synthesized. The second-order nonlinear optical activity was measured and there was a nearly linear increase of the μβ value with the number of chromophores in the molecule without affecting the charge-transfer absorption wavelength (see picture).

    13. Electrochemical Characterisation of Copper Thin-Film Formation on Polycrystalline Platinum (pages 3210–3217)

      Balázs B. Berkes, Dr. John B. Henry, Dr. Minghua Huang and Dr. Alexander S. Bondarenko

      Article first published online: 21 JUN 2012 | DOI: 10.1002/cphc.201200193

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      Probing complex interfaces: The complex electrochemical interface during the deposition of bulk copper on polycrystalline platinum is probed and characterised through a combination of electrochemical impedance spectroscopy and using an electrochemical quartz crystal microbalance (see picture).

    14. 3D Hexagonal Mesoporous Silica and Its Organic Functionalization for High CO2 Uptake (pages 3218–3222)

      Arghya Dutta, Dr. Mahasweta Nandi , Dr. Manickam Sasidharan and Prof. Dr. Asim Bhaumik

      Article first published online: 22 JUN 2012 | DOI: 10.1002/cphc.201200096

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      Highly ordered mesoporous silica with 3D-hexagonal structure and its vinyl- and 3-chloropropyl-functionalized analogues are synthesized under alkaline conditions at 277 K. These materials show very high CO2 adsorption capacity at 273 K, with high selectivity over N2 (see picture).

    15. Influence of the Dielectric Environment on the Photoluminescence Intermittency of CdSe Quantum Dots (pages 3223–3230)

      Dr. Abey Issac, Cornelius Krasselt, Prof. Frank Cichos and Prof. Christian von Borczyskowski

      Article first published online: 29 JUN 2012 | DOI: 10.1002/cphc.201101040

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      Understanding blinking: The photoluminescence intermittency of single core/shell CdSe/ZnS quantum dots reveals a combination of power-law dynamics and exponential cut-offs for both the on- and off-times. The dielectric properties of the embedding environment control the exponential cut-off times, which vary linearly with 1/ε in the case of the on-times. The observed broad distribution of relaxation times resembles the dielectric heterogeneity of the embedding polymer.

  7. Book Review

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. News
    5. Highlight
    6. Communications
    7. Articles
    8. Book Review
    1. Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems. Edited by V. Barone (page 3231)

      Christoph R. Jacob

      Article first published online: 19 JUN 2012 | DOI: 10.1002/cphc.201200289

      Wiley, 2011, 608 pp., $125.00

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