ChemPhysChem

Cover image for Vol. 12 Issue 16

November 18, 2011

Volume 12, Issue 16

Pages 2849–3039

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
    9. Articles
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    1. Cover Picture: Is Universal, Simple Melting Point Prediction Possible? (ChemPhysChem 16/2011) (page 2849)

      Dr. Ulrich P. Preiss, Witali Beichel, Anna M. T. Erle, Dr. Yauheni U. Paulechka and Prof. Dr. Ingo Krossing

      Version of Record online: 14 NOV 2011 | DOI: 10.1002/cphc.201190080

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      The picture shows that even apparently perfect crystals that are grown under microgravity conditions may exist as several polymorphs at the same time. This is one of the main reasons that for the same substance, measured melting points can vary appreciably. A multitude of other sources of these differences are investigated on p. 2959 by I. Krossing et al. for organic salts. A simple formula for the calculation of the melting point is derived. It can be formally split into melting enthalpy and entropy. Thus, a description of the lattice's long-range order is gained. This formula can also be integrated into a computational tool and used as an automated batch prediction method. Image credits: Crystals by NASA; droplets by Dustin Moore.

  2. Inside Cover

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
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    1. Inside Cover: 3D Amino-Induced Electroless Plating: A Powerful Toolset for Localized Metallization on Polymer Substrates (ChemPhysChem 16/2011) (page 2850)

      Dr. Alexandre Garcia, Dr. Thomas Berthelot, Dr. Pascal Viel, Pascale Jégou and Dr. Serge Palacin

      Version of Record online: 14 NOV 2011 | DOI: 10.1002/cphc.201190081

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      The 3D amino-induced electroless plating process is an easy and cost-effective way to produce metallic patterns on flexible polymer substrates with micrometric resolution, as shown on p. 2973 by T. Berthelot et al. The authors thank Dr. Ekaterina Shilova of invilab.com for designing the inside cover picture.

  3. Graphical Abstract

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    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
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  4. News

    1. Top of page
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    4. Graphical Abstract
    5. News
    6. Review
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    1. Nobel News (pages 2868–2869)

      Version of Record online: 14 NOV 2011 | DOI: 10.1002/cphc.201100858

  5. Review

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
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    1. Heterogeneous Photocatalytic Reactions of Sulfur Aromatic Compounds (pages 2870–2885)

      Prof. Alexander Samokhvalov

      Version of Record online: 1 AUG 2011 | DOI: 10.1002/cphc.201100101

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      Cleaning up: Sulfur aromatic compounds are found in petroleum, bitumen, tar sands, gasoline, diesel, jet, heating fuels, and waste waters. This review provides a critical analysis of physicochemical properties, classes of photocatalysts, mechanisms of reactions, intermediates, selectivity of reactions, and adsorption complexes of sulfur aromatic compounds studied by experiment and quantum chemistry (see picture).

  6. Highlight

    1. Top of page
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    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
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    1. The Role of Symmetry in Single-Molecule Junctions (pages 2887–2889)

      Dr. Emanuel Lörtscher

      Version of Record online: 12 OCT 2011 | DOI: 10.1002/cphc.201100702

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      Leading you on: The symmetry of a single-molecule junction has a strong influence on its conductance. A recent study reporting on the conductance characteristics of differently thiol- anchored naphthalenes demonstrates that the frontier molecular orbitals lead to symmetry-forbidden or symmetry- allowed electron paths (see picture).

  7. Communications

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
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    1. Triplet Excitons of Carotenoids Formed by Singlet Fission in a Membrane (pages 2891–2894)

      Chen Wang, Diana E. Schlamadinger, Varsha Desai and Prof. Michael J. Tauber

      Version of Record online: 12 SEP 2011 | DOI: 10.1002/cphc.201100571

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      The excited-state dynamics of the carotenoid zeaxanthin embedded in synthetic bilayers (see picture) are probed with time-resolved resonance Raman spectroscopy. Triplet excitons form with significant yield via a singlet fission mechanism when zeaxanthin self- assembles into multimers. We propose a functional role for singlet fission in biological systems.

    2. Cation–π and Lone Pair–π Interactions Combined in One: The First Experimental Evidence of (H3O-lp)+⋅⋅⋅π-System Binding in a Crystal (pages 2895–2898)

      Dr. Yulia V. Nelyubina, Petro Yu. Barzilovich, Prof. Mikhail Yu. Antipin, Prof. Sergei M. Aldoshin and Prof. Konstantin A. Lyssenko

      Version of Record online: 14 JUN 2011 | DOI: 10.1002/cphc.201100294

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      A novel type of supramolecular interaction, with the two “antagonistic” binding models cation–π and lone pair–π fused into one, was found in a crystal of bis(oxonium) 4-hydroxy-1,3-benzenedisulfonate by means of a topological analysis of the electron-density distribution derived from high-resolution X-ray diffraction data.

    3. Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States (pages 2899–2902)

      Dr. Yue-jie Ai, Guangjun Tian, Dr. Rong-zhen Liao, Qiong Zhang, Prof. Dr. Wei-hai Fang and Prof. Yi Luo

      Version of Record online: 26 SEP 2011 | DOI: 10.1002/cphc.201100663

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      Self-centered flavins: The actual profiles of optical spectra for flavin mononucleotide (FMN, see picture) were calculated using first-principles methods with the inclusion of vibration progressions. An excellent agreement with the experimental spectra shows that while specific short-range interactions are negligible in the determination of the optical spectra of FMN in three different redox states, the natural structures and intrinsic electronic excitations play an important role.

    4. Multinuclear NMR Study of the Pressure Dependence for Carbonate Exchange in the UO2(CO3)34−(aq) Ion (pages 2903–2906)

      Rene L. Johnson, Dr. Stephen J. Harley, Dr. C. André Ohlin, Adele F. Panasci and Prof. William H. Casey

      Version of Record online: 16 SEP 2011 | DOI: 10.1002/cphc.201100654

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      pH shows the way: Rates of carbonate exchange by two pH-sensitive pathways between aqueous carbonate ion and UO2(CO3)34−(aq) (see picture) are measured by high-pressure NMR. To accomplish this, a custom pulse sequence is employed to achieve selective inversion. Rates of chemical exchange are determined by modeling the return to equilibrium.

    5. Conformational Flexibility of Glycosylated Peptides (pages 2907–2911)

      Stefan Bollmann, Anne Burgert, Dr. Carolin Plattner, Lilly Nagel, Prof. Dr. Norbert Sewald, Dr. Marc Löllmann, Prof. Dr. Markus Sauer and Dr. habil. Sören Doose

      Version of Record online: 16 SEP 2011 | DOI: 10.1002/cphc.201100650

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      With a twist: The conformational dynamics of glycosylated glycine–serine peptides is studied using contact- induced fluorescence quenching analysed by fluorescence correlation spectroscopy. End-to-end contact rates on ns–μs timescales reveal enthalpic and entropic contributions to the reduction of contact formation rates in glycopeptides (see picture).

    6. Improved Refractive-Index Sensitivity of Silver-Nanocube Monolayers on Silicon Films (pages 2912–2914)

      Adam Bottomley and Prof. Dr. Anatoli Ianoul

      Version of Record online: 4 OCT 2011 | DOI: 10.1002/cphc.201100626

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      Suitable substrates: An improvement in the refractive-index sensitivity is observed for the quadrupolar plasmonic mode of a monolayer of 60 nm silver nanocubes deposited on a thin silicon film. Dipolar plasmonic band splitting on this high-refractive-index substrate is stronger than on a glass substrate (see picture). As a result, the quadrupolar band is easier to identify, even in high-refractive-index liquids. The work demonstrates the importance of using high-refractive-index substrates.

    7. Photomodulation of the Magnetisation of Co Nanocrystals Decorated with Rhodamine B (pages 2915–2919)

      Dr. Miguel Comesaña-Hermo, Robert Estivill, Dr. Diana Ciuculescu, Prof. Catherine Amiens, Prof. Michael Farle, Pinar Batat, Dr. Gediminas Jonusauskas, Dr. Nathan D. McClenaghan, Dr. Pierre Lecante, Dr. Catherine Tardin and Dr. Serge Mazeres

      Version of Record online: 4 OCT 2011 | DOI: 10.1002/cphc.201100616

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      How exciting! Upon excitation of Rhodamine B with visible light in magnetic Co nanocrystal–Rhodamine B nanocomposites, electron transfer from the nanocrystal to the dye is evidenced as well as an increase in magnetisation (see picture), affording a new access to photomodulation of the magnetic properties of nanocrystal assemblies.

    8. Charging of Self-Doped Poly(Anilineboronic Acid) Films Studied by in Situ ESR/UV/Vis/NIR Spectroelectrochemistry and ex Situ FTIR Spectroscopy (pages 2920–2924)

      Dr. Ines R. Moraes, Dr. Martin Kalbáč, Dr. Evgenia Dmitrieva and Prof. Dr. Lothar Dunsch

      Version of Record online: 11 OCT 2011 | DOI: 10.1002/cphc.201100567

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      Charge carriers: The p-doping of self-doped poly(anilineboronic acid) (PANI-BA) is studied by in situ electron spin resonance (ESR)/ultraviolet/visible/near-infrared (UV-vis-NIR) spectroelectrochemistry with respect to the role of the ionic side group at the aniline core (see figure). The results point to a primary polaron-pair formation while a polaron is formed with a further increase of the doping level. At higher doping levels, the formation of diamagnetic species is observed.

    9. A DFT Study of Carbon in the Subsurface Layer of Cobalt Surfaces (pages 2925–2928)

      Dr. Pieter van Helden and Dr. Ionel M. Ciobîcă

      Version of Record online: 28 SEP 2011 | DOI: 10.1002/cphc.201100440

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      Under your skin: Carbon plays an important role in the deactivation process of Co-based FT catalysts. Therefore the adsorption behavior of carbon at various coverages on the surfaces and into the first subsurface layers of fcc-Co(111) and fcc-Co(100) (see picture) was calculated by density functional theory (DFT).

  8. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
    9. Articles
    10. Preview
    1. Fractional Spin-Labeling of Polymers for Enhancing NMR Sensitivity by Solvent-Free Dynamic Nuclear Polarization (pages 2929–2932)

      Veronika Vitzthum, Françoise Borcard, Dr. Sami Jannin, Mylène Morin, Pascal Miéville, Dr. Marc A. Caporini, Dr. Andrzej Sienkiewicz, Sandrine Gerber-Lemaire and Prof. Geoffrey Bodenhausen 

      Version of Record online: 26 OCT 2011 | DOI: 10.1002/cphc.201100630

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      Decapeptides are partly covalently labeled with a polarizing agent (see picture) to enhance NMR signals by dynamic nuclear polarization (DNP). DNP under magic angle spinning conditions at T=100 K was performed directly on these molecules in the absence of any solvent.

    2. Host–Guest Interaction of Hoechst 34580 and Cucurbit[7]uril (pages 2933–2940)

      Wanhua Lei , Dr. Qianxiong Zhou, Guoyu Jiang , Dr. Yuanjun Hou, Prof. Baowen Zhang, Prof. Xuexin Cheng and Prof. Xuesong Wang

      Version of Record online: 14 SEP 2011 | DOI: 10.1002/cphc.201100495

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      Bright is right: The nuclear stain Hoechst 34580 shows bright fluorescence only on groove binding to DNA (picture a), and therefore may interfere with the visualization of nuclear dynamic processes. On inclusion into the cavity of cucurbit[7]uril (CB7), Hoechst 34580 exhibits redshifted absorption, intensified fluorescence, improved photostability, weakened DNA binding affinity, comparable cell-nucleus penetration ability, and better nuclear staining capability (picture b).

    3. NMR and MRI of Blood-Dissolved Hyperpolarized Xe-129 in Different Hollow-Fiber Membranes (pages 2941–2947)

      Nadia Amor, Kathrin Hamilton, Dr. Markus Küppers, Prof. Dr. Ulrich Steinseifer, Prof. Dr. Stephan Appelt, Prof. Dr. Bernhard Blümich and Prof. Dr. Thomas Schmitz-Rode

      Version of Record online: 12 OCT 2011 | DOI: 10.1002/cphc.201100446

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      In the blood: Hollow-fiber membranes for continuous dissolution of hyperpolarized xenon gas into blood are investigated via NMR spectroscopy and imaging with a xenonizer setup (see picture). Spatially resolved functionality is analyzed and a comparison of different fiber materials is presented.

    4. Electronic Structures and Thermochemical Properties of the Small Silicon-Doped Boron Clusters BnSi (n=1–7) and Their Anions (pages 2948–2958)

      Truong Ba Tai, Paweł Kadłubański, Prof. Szczepan Roszak, Prof. Devashis Majumdar, Prof. Jerzy Leszczynski and Prof. Minh Tho Nguyen

      Version of Record online: 7 OCT 2011 | DOI: 10.1002/cphc.201100341

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      Cluster calculations: A systematic investigation of the small silicon-doped boron clusters BnSi (n=1–7) in both the neutral and the anionic state is performed using density functional theory (DFT) and coupled-cluster calculations (CCSD(T)) (see picture).

    5. Is Universal, Simple Melting Point Prediction Possible? (pages 2959–2972)

      Dr. Ulrich P. Preiss, Witali Beichel, Anna M. T. Erle, Dr. Yauheni U. Paulechka and Prof. Dr. Ingo Krossing

      Version of Record online: 29 SEP 2011 | DOI: 10.1002/cphc.201100522

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      Computer-aided synthesis? During the development of an automated protocol for the thermodynamic prediction of the melting point of a wide range of organic salts, possible pitfalls on the experimental and computational side were elucidated. Being aware of these limits, the described protocol can be used to predict melting points between −25 and +300 °C with an average/relative error of 33.5 °C/9.3 %.

    6. 3D Amino-Induced Electroless Plating: A Powerful Toolset for Localized Metallization on Polymer Substrates (pages 2973–2978)

      Dr. Alexandre Garcia, Dr. Thomas Berthelot, Dr. Pascal Viel, Pascale Jégou and Dr. Serge Palacin

      Version of Record online: 16 SEP 2011 | DOI: 10.1002/cphc.201100562

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      Patterns on polymers: A cost-effective process based on a versatile one-step technique to graft covalent thin polymer films for localized electroless metal plating on polymers, such as flexible and transparent poly(ethylene terephtalate) sheets, is demonstrated (see picture).

    7. The Role of the π Linker in Donor–π–Acceptor Organic Dyes for High-Performance Sensitized Solar Cells (pages 2979–2988)

      David Casanova

      Version of Record online: 28 OCT 2011 | DOI: 10.1002/cphc.201100520

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      A family of π bridges is investigated theoretically with regard to their role in triarylamine donor–π linker–cyanoacrylic acid acceptor organic dyes. For example, the electronic transition occurring during the light-absorption process of triarylamine dyes can be regarded as removal of an electron in the HOMO followed by electron addition to the LUMO (see picture).

    8. Non-Adsorbing Macromolecules in Plasma Induce Erythrocyte Adhesion to the Endothelium (pages 2989–2994)

      Dr. Yang Yang, Stephanie Koo, Yun Xia, Prof. Dr. Subbu Venkatraman and Prof. Dr. Björn Neu

      Version of Record online: 13 OCT 2011 | DOI: 10.1002/cphc.201100471

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      Stuck on you: Abnormal adhesion of erythrocytes to the endothelium is often observed in diseases associated with vascular complications. This work suggests that non-adsorbing proteins in plasma may play an important role by inducing depletion interaction (see picture) between these cells.

    9. Nitrogen-Doped Carbon Nanotubes: Growth, Mechanism and Structure (pages 2995–3001)

      Dr. Justin P. O'Byrne, Dr. Zhonglai Li, Sarah L. T. Jones, Dr. Peter G. Fleming, Dr. J. Andreas Larsson, Prof. Michael A. Morris and Justin D. Holmes

      Version of Record online: 14 OCT 2011 | DOI: 10.1002/cphc.201100454

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      Bamboo nanostructures: Nitrogen-doped bamboo-structured carbon nanotubes are successfully grown using a series of cobalt/molybdenum catalysts (see picture). The growth of bamboo-structured nanotubes in the presence of nitrogen, in preference to single-walled and multi-walled nanotubes, is due to the greater binding energy of nitrogen for cobalt in the catalyst compared to the binding strength of carbon to cobalt, as determined by density functional theory.

    10. Study on the Effects of Intermolecular Interactions on Firefly Multicolor Bioluminescence (pages 3002–3008)

      Dr. Luís Pinto da Silva and Prof. Dr. Joaquim C. G. Esteves da Silva

      Version of Record online: 14 SEP 2011 | DOI: 10.1002/cphc.201100389

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      A color-tuning mechanism based on pH-induced changes in the structure of the active site is elucidated by time- dependent DFT analysis for both conformations of Luciola cruciata luciferase (the picture shows the “open” form). The redshift that occurs at acid pH is caused by weakening and strengthening of the interactions between oxyluciferin and adenosine monophosphate (AMP) and Phe249, respectively. Modification of the hydrogen-bonding network is also a key factor in this phenomenon.

    11. Magnetic Resonance and Mössbauer Studies of Superparamagnetic γ-Fe2O3 Nanoparticles Encapsulated into Liquid-Crystalline Poly(propylene imine) Dendrimers (pages 3009–3019)

      Dr. Natalia E. Domracheva, Andrew V. Pyataev, Dr. Rafil A. Manapov and Dr. Matvey S. Gruzdev

      Version of Record online: 28 OCT 2011 | DOI: 10.1002/cphc.201100363

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      Fall in! Dendrimeric ferrimagnetic γ-Fe2O3 nanoparticles (NPs) self-organized in a hexagonal columnar (Colh) phase are studied for the first time (see picture). It is found that NPs with a mean diameter of 2.5 nm possess a core/shell structure and manifest uniaxial anisotropy and an enhanced value of the effective magnetic anisotropy constant.

    12. Designing Magnetic Organic Lattices from High-Spin Polycyclic Units (pages 3020–3036)

      Dr. Georges Trinquier, Dr. Nicolas Suaud, Prof. Nathalie Guihéry and Dr. Jean-Paul Malrieu

      Version of Record online: 21 OCT 2011 | DOI: 10.1002/cphc.201100311

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      High-spin architectures: Organic networks of given magnetic character (ferro-, antiferro-, or ferrimagnetic) can be conceived by suitably coupling high-spin polycyclic hydrocarbons through various conjugated bridges (see picture).

  9. Preview

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. News
    6. Review
    7. Highlight
    8. Communications
    9. Articles
    10. Preview
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      Preview: ChemPhysChem 17/2011 (page 3039)

      Version of Record online: 14 NOV 2011 | DOI: 10.1002/cphc.201190084

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