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ChemPhysChem

Cover image for Vol. 15 Issue 1

January 13, 2014

Volume 15, Issue 1

Pages 1–228

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
    9. Articles
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      Cover Picture: Spectroscopy and Redox Chemistry of Copper in Mordenite (ChemPhysChem 1/2014) (page 1)

      Pieter Vanelderen, Julie Vancauwenbergh, Dr. Ming-Li Tsai, Ryan G. Hadt, Prof. Dr. Edward I. Solomon, Prof. Dr. Robert A. Schoonheydt and Prof. Dr. Bert F. Sels

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201490000

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      The cover picture shows the distribution of different copper sites and their main spectroscopic signatures in a highly loaded copper mordenite zeolite when calcinated in the presence of dioxygen. On p. 91 ff. E. I. Solomon, R. A. Schoonheydt, B. F. Sels et al. distinguish two mononuclear copper cations and one dinuclear copper cation with an entrapped oxygen atom and quantify them by their different reactivity towards reduction with H2 and thermal autoreduction. The coordination chemistry of the Cu species and their location in the zeolite structure are key to understanding the different roles of each Cu site in catalysis.

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      Inside Cover: Double-Wall Carbon Nanotube–Porphyrin Supramolecular Hybrid: Synthesis and Photophysical Studies (ChemPhysChem 1/2014) (page 2)

      Dr. María Vizuete, Dr. María J. Gómez-Escalonilla, Prof. José Luis G. Fierro, Dr. Pedro Atienzar, Prof. Hermenegildo García and Prof. Fernando Langa

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201490003

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      On p. 100 ff. a double-walled carbon nanotube is covalently functionalized at the external wall with pyridyl units that are able to establish apical coordinative bonds with zinc porphyrin. H. García, F. Langa et al. show that upon light excitation of the zinc porphyrin energy transfer from the macrocylic metal complex to the double-wall carbon nanotube takes place efficiently.

  2. Editorial

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
    9. Articles
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      Getting With the Times: A Technology Takeover (pages 3–4)

      Dr. Michelle Flückiger, Dr. Kate Lawrence, Dr. Kira Welter and Dr. Greta Heydenrych

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201301132

  3. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
    9. Articles
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      Graphical Abstract: ChemPhysChem 1/2014 (pages 7–13)

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201490004

  4. News

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
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      Editors' Selection: ChemPhysChem 1/2014 (page 14)

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201490001

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      Spotlights on our sister journals: ChemPhysChem 1/2014 (pages 16–19)

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201490002

  5. Minireviews

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
    9. Articles
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      Microfluidic Design of Complex Emulsions (pages 21–29)

      Dr. Chang-Hyung Choi, Jongmin Kim, Jin-Oh Nam, Sung-Min Kang, Seong-Geun Jeong and Prof. Dr. Chang-Soo Lee

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201300821

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      Simple means to a complex end: Microfluidics is a promising route to the generation of complex emulsions, providing precise control over emulsion size, shape, and compartments. The progress of microfluidic approaches to design complex emulsions using hydrodynamic control and phase separation is reviewed. Emerging applications of complex emulsions formed using these microfluidic techniques are discussed.

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      Photosynthetic Antenna–Reaction Center Mimicry by Using Boron Dipyrromethene Sensitizers (pages 30–47)

      Prof. Dr. Mohamed E. El-Khouly, Prof. Dr. Shunichi Fukuzumi and Prof. Dr. Francis D'Souza

      Article first published online: 15 NOV 2013 | DOI: 10.1002/cphc.201300715

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      High versatility: BF2-chelated dipyrromethene, BODIPYs, known as “porphyrin's little sister”, are promising building blocks, as antenna units, electron donors, and electron acceptors, for constructing artificial photosynthetic models (see picture). The application of BODIPYs as light-harvesting materials in electronics is also reviewed.

  6. Concept

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
    9. Articles
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      Boosting the Resolution of 1H NMR Spectra by Homonuclear Broadband Decoupling (pages 49–55)

      Dr. N. Helge Meyer and Prof. Klaus Zangger

      Article first published online: 12 DEC 2013 | DOI: 10.1002/cphc.201300861

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      Unsnarl! An introduction and overview of the techniques and applications of broadband proton-decoupled proton experiments is presented.

  7. Communications

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
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      Studies on the MxiH Protein in T3SS Needles Using DNP-Enhanced ssNMR Spectroscopy (pages 57–60)

      Pascal Fricke, Jean-Philippe Demers, Dr. Stefan Becker and Dr. Adam Lange

      Article first published online: 26 NOV 2013 | DOI: 10.1002/cphc.201300994

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      Polarizing the needle: Bacterial T3SS needles formed by the protein MxiH were studied using DNP-enhanced ssNMR spectroscopy at 14.1 T (600 MHz). This technique provides spectra of good resolution allowing to draw conclusions about the protein dynamics. With the obtained signal enhancement, samples of limited quantity now get within reach of ssNMR studies.

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      Computational Generation of User-Desired Multivariate Metal–Organic Framework Structures (pages 61–63)

      Prof. Jihan Kim

      Article first published online: 20 DEC 2013 | DOI: 10.1002/cphc.201300883

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      One small step: Various Monte Carlo moves are utilized to generate optimal, user-desired MTV-MOF structures during a single simulation run.

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      Mimicking Nature: A Novel Peptide-based Bio-inspired Approach for Solar Energy Conversion (pages 64–68)

      Dr. Emanuela Gatto, Dr. Alessia Quatela, Mario Caruso, Dr. Roberto Tagliaferro, Dr. Marta De Zotti, Prof. Fernando Formaggio, Prof. Claudio Toniolo, Prof. Aldo Di Carlo and Prof. Mariano Venanzi

      Article first published online: 22 NOV 2013 | DOI: 10.1002/cphc.201300901

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      A bioinspired approach is applied to photoelectric conversion devices. A 310-helical hexapeptide bearing a pyrene unit is immobilized on a gold-covered TiO2 surface. The device is integrated for the first time in a dye-sensitized solar cell, exhibiting stability after several measurements. The approach could have promising applications in the field of optoelectronics.

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      Layer-by-Layer-Assembled Quantum Dot Multilayer Sensitizers: How the Number of Layers Affects the Photovoltaic Properties of One-Dimensional ZnO Nanowire Electrodes (pages 69–75)

      Dr. Ho Jin, Sukyung Choi, Sang-Hoon Lim, Prof. Shi-Woo Rhee, Prof. Hyo Joong Lee and Prof. Sungjee Kim

      Article first published online: 21 NOV 2013 | DOI: 10.1002/cphc.201300844

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      Layer cake: Multilayered CdSe quantum dot (QD) sensitizers are layer-by-layer assembled onto ZnO nanowires by making use of electrostatic interactions to study the effect of the layer number on the photovoltaic properties. The photovoltaic performance of QD-sensitized solar cells critically depends on this number as a result of the balance between light-harvesting efficiency and carrier-recombination probability.

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      Effect of the Surface Chemistry of Insulin Fibrils on the Aggregation Rate (pages 76–79)

      Prof. Shuchen Hsieh, Chiung-Wen Hsieh, Hsuan-Hung Chou, Chiung-Wen Chang and Ling-Ya Chu

      Article first published online: 2 DEC 2013 | DOI: 10.1002/cphc.201300838

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      Structure transition cascade: Insulin fibrils undergo a secondary structural transition—from the α-rich to the β-rich form—upon progressively increasing the incubation time from 0.5 to ten hours. Atomic force microscopy measurements show that the fibril surface chemistry changes from hydrophilic to hydrophobic and the aggregation rate increases fivefold.

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      Crowding Alters the Dynamics and the Length of RecA Nucleoprotein Filaments in RecA-Mediated Strand Exchange (pages 80–84)

      Hung-Yi Wu and Prof. Dr. Hung-Wen Li

      Article first published online: 26 NOV 2013 | DOI: 10.1002/cphc.201300835

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      Crowd impact: Molecular crowding effects of bovine serum albumin and poly(ethylene glycol) on the Escherichia coli RecA-mediated strand exchange reaction are quantified by using a single-molecule outgoing strand experiment and magnetic pull-down and ATPase assays. The alterations of the biochemical parameters of this complex enzymatic reaction in such crowded environments are discussed.

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      Poly(ethylene glycol) Stabilized Mesoporous Metal–Organic Framework Nanocrystals: Efficient and Durable Catalysts for the Oxidation of Benzyl Alcohol (pages 85–89)

      Zhimin Xue, Prof. Jianling Zhang, Li Peng, Prof. Buxing Han, Dr. Tiancheng Mu, Dr. Jianshen Li and Guanying Yang

      Article first published online: 27 NOV 2013 | DOI: 10.1002/cphc.201300809

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      Active, selective, and stable: The fabrication of uniform mesoporous Cu3(BTC)2 (BTC: 1,3,5-benzenetricarboxylate) nanocrystals with tunable size and porosity is reported. The as-synthesized Cu3(BTC)2 structures show high activity, selectivity, and stability for the aerobic oxidation of benzyl alcohol to aldehyde.

  8. Articles

    1. Top of page
    2. Cover Pictures
    3. Editorial
    4. Graphical Abstract
    5. News
    6. Minireviews
    7. Concept
    8. Communications
    9. Articles
    1. You have free access to this content
      Spectroscopy and Redox Chemistry of Copper in Mordenite (pages 91–99)

      Pieter Vanelderen, Julie Vancauwenbergh, Dr. Ming-Li Tsai, Ryan G. Hadt, Prof. Dr. Edward I. Solomon, Prof. Dr. Robert A. Schoonheydt and Prof. Dr. Bert F. Sels

      Article first published online: 8 JAN 2014 | DOI: 10.1002/cphc.201300730

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      Copper quantification and identification in mordenite: Excellently resolved diffuse reflectance spectra on Cu-rich CuMOR are achieved due to an increased copper loading. Two isolated mononuclear Cu2+ sites and one binuclear Cu2+ site are distinguished and quantified. The outcome provides a better view on the different copper fractions on Cu-rich CuMOR.

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      Double-Wall Carbon Nanotube–Porphyrin Supramolecular Hybrid: Synthesis and Photophysical Studies (pages 100–108)

      Dr. María Vizuete, Dr. María J. Gómez-Escalonilla, Prof. José Luis G. Fierro, Dr. Pedro Atienzar, Prof. Hermenegildo García and Prof. Fernando Langa

      Article first published online: 21 NOV 2013 | DOI: 10.1002/cphc.201300839

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      Hole in the wall: Double-wall carbon nanotubes with pyridyl units covalently attached to the external wall are synthesized and used as energy quenchers of zinc porphyrin excited states. The double-wall carbon nanotube structure behaves similarly to an analogous sample based on single-wall carbon nanotubes.

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      C[BOND]H⋅⋅⋅N Hydrogen-Bonding Interaction in 7-Azaindole:CHX3 (X=F, Cl) Complexes (pages 109–117)

      Pranav R. Shirhatti, Prof. Dilip K. Maity, Surjendu Bhattacharyya and Prof. Sanjay Wategaonkar

      Article first published online: 20 NOV 2013 | DOI: 10.1002/cphc.201300731

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      C[BOND]H⋅⋅⋅N hydrogen bond dominates: In the complexes of haloforms with 7-azaindole the C[BOND]H⋅⋅⋅N hydrogen-bonding interaction not only dominates over the C[BOND]H⋅⋅⋅π interaction but, in the case of the CHCl3 complex, also exhibits a large redshift of 82 cm−1 in the C[BOND]H stretching frequency. This is comparable to the shifts observed for conventional X[BOND]H⋅⋅⋅Y hydrogen bonds.

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      High-Temperature Elastic Moduli of Flux-Grown α-GeO2 Single Crystal (pages 118–125)

      Dr. Adrien Lignie, Dr. Wei Zhou, Dr. Pascale Armand, Dr. Benoit Rufflé, Richard Mayet, Jerôme Debray, Dr. Patrick Hermet, Dr. Bertrand Ménaert, Dr. Philippe Thomas and Prof. Philippe Papet

      Article first published online: 2 DEC 2013 | DOI: 10.1002/cphc.201300793

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      The temperature dependence of six elastic constants of a α-GeO2 flux-grown single crystal is identified within the temperature range 298–1273 K. The extraction of the ambient piezoelectric stress contribution results in a α-GeO2 piezoelectric strain coefficient that is more than twice that of α-quartz, confirming the potential of this phase as a piezoelectric material.

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      Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage (pages 126–131)

      Dr. Guizhi Zhu, Dr. Yawei Li, Dr. Kun Lü and Prof. Qiang Sun

      Article first published online: 29 NOV 2013 | DOI: 10.1002/cphc.201300830

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      Cage fight! In contrast to phthalocyanine (Pc)-based 1D nanotubes and 2D nanosheets, Pc-based 0D nanocages have not been studied intensely. First-principles calculations combined with grand canonical Monte Carlo simulations for the geometries, stabilities, electronic structures, optical properties, and hydrogen-storage capacities of Pc-based nanocages are presented. This study provides new insight into Pc-based nanostructures with potential applications.

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      On the Electrochemical Deposition and Dissolution of Divalent Metal Ions (pages 132–138)

      Dr. Leandro M. C. Pinto, Dr. Paola Quaino, Dr. Elizabeth Santos and Prof. Dr. Wolfgang Schmickler

      Article first published online: 2 DEC 2013 | DOI: 10.1002/cphc.201300856

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      Neighbors with different kinetics: Zinc and copper are neighbors in the periodic table, and both form divalent ions in aqueous solutions. While in the case of copper deposition the univalent ion Cu+ is an energetically favorable intermediate, the Zn+ ion lies more than 1 eV higher than Zn2+. Nevertheless, in both cases the deposition passes through a series of two one-electron steps. It is suggested that zinc deposition is aided by ion pairing.

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      Evaluation of Weak Interactions in [2]Pseudorotaxanes (pages 139–150)

      Dr. Kirill Nikitin, Dr. Helge Müller-Bunz and Dr. Jimmy Muldoon

      Article first published online: 2 DEC 2013 | DOI: 10.1002/cphc.201300871

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      Welcome as a flat-pack: Why are sterically hindered viologens relatively poor guests? Density functional theory calculations show that the energy cost of flattening, 55 kJ mol−1, required for the formation of [2]pseudoroatxanes with p-phenylene crown ether is too high. The thermodynamic parameters of elusive sterically hindered [2]pseudorotaxanes are obtained by using quantitative nuclear Overhauser effect correlations in solution.

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      Scanning Droplet Cell for Chemoselective Patterning through Local Electroactivation of Protected Quinone Monolayers (pages 151–156)

      Jan Clausmeyer, Dr. Jörg Henig, Prof. Dr. Wolfgang Schuhmann and Dr. Nicolas Plumeré

      Article first published online: 18 DEC 2013 | DOI: 10.1002/cphc.201300937

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      Ink-free writing: Site-selective and chemoselective electrochemical patterning, starting from uniform surfaces modified with a layer of protected p-hydroquinone, is demonstrated with a scanning droplet cell. The anodic deprotection and activation is restricted to the region exposed to the electrolyte and opens the possibility for further derivatization through interfacial Michael addition.

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      Effects of Edge Oxidation on the Stability and Half-Metallicity of Graphene Quantum Dots (pages 157–164)

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

      Article first published online: 28 NOV 2013 | DOI: 10.1002/cphc.201300768

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      Finite-sized graphene quantum dots (GQDs) with oxygen-containing groups decorating the zigzag edges present a spin-polarized ground state. Partially oxidized GQDs exhibit a half-metallic state whereas fully oxidized GQDs show a spin-selective semiconducting state under an electric field.

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      Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex (pages 165–176)

      Zhong-hua Cui, Prof. Hans Lischka, Dr. Thomas Mueller, Dr. Felix Plasser and Prof. Miklos Kertesz

      Article first published online: 20 NOV 2013 | DOI: 10.1002/cphc.201300784

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      Pancake bonding: The unique features of the inter-radical interaction within the stacked potassium tetracyanoethylene dimer are calculated at high quantum chemical multireference levels. The importance of the diradicaloid character of this bonding is demonstrated by using natural orbitals and the unpaired electron density shown in the picture.

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      Exciplex Emission from a Boron Dipyrromethene (Bodipy) Dye Equipped with a Dicyanovinyl Appendage (pages 177–186)

      Adela Nano, Dr. Raymond Ziessel, Patrycja Stachelek, Dr. Mohammed A. H. Alamiry and Prof. Dr. Anthony Harriman

      Article first published online: 20 DEC 2013 | DOI: 10.1002/cphc.201300805

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      Dual emission of the target dyad is pressure sensitive in weakly polar solvents (see picture) and also susceptible to changes in temperature and local polarity. This behavior can be traced to the interplay between π, π* fluorescence and emission from an intramolecular exciplex. The two species exhibit comparable emission quantum yields under ambient conditions but formation of the exciplex is influenced by the local environment.

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      Structurally Stabilized Organosilane-Templated Thermostable Mesoporous Titania (pages 187–194)

      Vipin Amoli , Rashmi Tiwari , Arghya Dutta, Prof. Asim Bhaumik and Dr. Anil Kumar Sinha

      Article first published online: 4 DEC 2013 | DOI: 10.1002/cphc.201300872

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      Pore-fect! Structurally stabilized mesoporous anatase titania is prepared by using a novel organosilane template that is uniquely decorated with isolated SiO2 sites. Exceptional thermal stability and the highest surface area known for this material are achieved. The inorganic Si portion of the template is found to be incorporated in the pore walls of titania aggregates, mainly decorating them as isolated sites.

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      Polarimetry as a Tool for the Study of Solutions of Chiral Solutes (pages 195–207)

      Dr. Anna V. Orlova, Renato R. Andrade, Prof. Dr. Clarissa O. da Silva, Alexander I. Zinin and Dr. Leonid O. Kononov

      Article first published online: 16 DEC 2013 | DOI: 10.1002/cphc.201300894

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      Enlightening the solution structure: Theoretical calculations reveal that specific optical rotation (SR) values of individual conformers of levoglucosan in aqueous solution are affected by the orientation of explicit solvent molecules. This exceptionally high sensitivity of SR makes polarimetry capable of sensing changes in the structure of supramers detected (see picture) by a combination of polarimetry and static light scattering (SLS).

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      Radiation-Induced Synthesis of Nanostructured Conjugated Polymers in Aqueous Solution: Fundamental Effect of Oxidizing Species (pages 208–218)

      Dr. Youssef Lattach, Cecilia Coletta, Dr. Srabanti Ghosh and Prof. Samy Remita

      Article first published online: 18 DEC 2013 | DOI: 10.1002/cphc.201300915

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      Radiant polymerization: The synthesis of radiant poly(3,4-ethylenedioxythiophene) polymers in aqueous solution is achieved through radiation chemistry. The nature of the oxidizing species, HO. or N3. radicals, not only has a clear influence on the chemical structure and hydrophilic properties of the synthesized polymers, but it also plays a crucial role in the final morphology of the polymer nanostructures.

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      Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization (pages 219–228)

      Dr. Laura Orian, Prof. Dr. Marcel Swart and Prof. Dr. F. Matthias Bickelhaupt

      Article first published online: 22 NOV 2013 | DOI: 10.1002/cphc.201300934

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      Caution, wet ligand! An alternative mechanism for acetylene [2+2+2] cyclotrimerization to benzene catalyzed by RhI half-metallocenes is proposed (see figure), based on an extensive computational exploration and electronic structure analyses. The mechanism explains the experimentally observed indenyl effect in terms of a more facile slippage of [RhI] on the indenyl versus cyclopentadienyl ligand.

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