ChemPhysChem

Cover image for Vol. 15 Issue 18

Early View (Online Version of Record published before inclusion in an issue)

Editor: Greta Heydenrych; Editorial Board Chairs: Christian Amatore, Michael Grätzel, Michel Orrit

Online ISSN: 1439-7641

Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemElectroChem, ChemSusChem, Small

  1. Articles

    1. Controlled Tautomeric Switching in Azonaphthols Tuned by Substituents on the Phenyl Ring

      Prof. Dr. Liudmil Antonov, Dr. Vera Deneva, Dr. Svilen Simeonov, Prof. Dr. Vanya Kurteva, Dr. Aurelien Crochet, Prof. Dr. Katharina M. Fromm, Dr. Boris Shivachev, Prof. Dr. Rositsa Nikolova, Dr. Marika Savarese and Prof. Dr. Carlo Adamo

      Article first published online: 8 DEC 2014 | DOI: 10.1002/cphc.201402691

      Thumbnail image of graphical abstract

      Switch on, tune in: Substituents tune the tautomeric switching between “on” and “off” states of naphthols. Electron-withdrawing substituents (A) stabilize the keto form and impede switching to the “off” state. Conversely, electron donors (D) stabilize the enol form. In this work, tautomeric switching in azonaphthols is investigated using theory and experiment.

  2. Communications

    1. Improved Sensitivity for Imaging Spin Trapped Hydroxyl Radical at 250 MHz

      Dr. Joshua R. Biller, Dr. Mark Tseitlin, Dr. Deborah G. Mitchell, Zhelin Yu, Laura A. Buchanan, Dr. Hanan Elajaili, Dr. Gerald M. Rosen, Dr. Joseph P. Y. Kao, Dr. Sandra S. Eaton and Gareth R. Eaton

      Article first published online: 8 DEC 2014 | DOI: 10.1002/cphc.201402835

      Thumbnail image of graphical abstract

      Three′s a charm: Reactive oxygen species can be detected by spin trapping. Previously high detection limits at the low frequencies required for in vivo EPR imaging are dramatically reduced by combining three enabling technologies: the spin-trap BMPO, rapid-scan EPR and a new image reconstruction algorithm, and demonstrated by a 2D spectral spatial image of 5 μM BMPO–OH.

  3. Articles

    1. Ionic Fragmentation Mechanisms of 2,2,2-Trifluoroethanol Following Excitation with Synchrotron Radiation

      Yanina B. Bava, Yanina Berrueta Martínez, Dr. Angélica Moreno Betancourt, Prof. Dr. Mauricio F. Erben, Prof. Dr. Reinaldo L. Cavasso Filho, Prof. Dr. Dr. Carlos O. Della Védova and Prof. Dr. Rosana M. Romano

      Article first published online: 5 DEC 2014 | DOI: 10.1002/cphc.201402669

      Thumbnail image of graphical abstract

      Breaking it down: The most important photofragmentation channel of gaseous 2,2,2-trifluoroethanol (TFE) after photoionization in the valence-electron energy region results in CH2OH+ and CF3. (see figure). After core-shell electron excitations, several fragmentation mechanisms involving two positive ions are observed; the most abundant of which produce H+.

  4. Reviews

    1. Gas Phase Structures of Peroxides: Experiments and Computational Problems

      Prof. Dr. Heinz Oberhammer

      Article first published online: 4 DEC 2014 | DOI: 10.1002/cphc.201402700

      Thumbnail image of graphical abstract

      Douple dipping: Experimental gas-phase structures of peroxides are compared with results derived with various quantum chemical methods. Most methods reproduce structures of peroxides reasonable well, with the exception of dimethyl peroxide and difluoride dioxide, for which the majority of computational methods fail to reproduce their experimental structures.

  5. Communications

    1. The Influence of Cu Lattices on the Structure and Electrical Properties of Graphene Domains during Low-Pressure Chemical Vapor Deposition

      Dae Woo Kim, Seon Joon Kim, Jae Sung Kim, Minju Shin, Prof. Gyu-Tae Kim and Prof. Hee-Tae Jung

      Article first published online: 2 DEC 2014 | DOI: 10.1002/cphc.201402633

      Thumbnail image of graphical abstract

      The influence of various Cu lattices on the texturing of graphene domains during low-pressure chemical vapor deposition is investigated in a large area. While single-crystal graphene islands are formed on Cu(111), multi-domain graphene islands nucleate on other Cu facets. The domains of graphene are highly aligned depending on the Cu domains.

  6. Articles

    1. Dissecting Cooperative Communications in a Protein with a High-Throughput Single-Molecule Scalpel

      Dr. Zhongbo Yu, Yunxi Cui, Sangeetha Selvam, Chiran Ghimire and Prof. Hanbin Mao

      Article first published online: 2 DEC 2014 | DOI: 10.1002/cphc.201402443

      Thumbnail image of graphical abstract

      Protein shake: Employing a single-molecule scalpel, assisted by chemometrics, it is revealed that the local cooperativity is stronger than global cooperativity in a calmodulin protein.

    2. Computational Insights into the Charge Relaying Properties of β-Turn Peptides in Protein Charge Transfers

      Ru Zhang, Dr. Jinxiang Liu, Dr. Hongfang Yang, Shoushan Wang, Meng Zhang and Prof. Dr. Yuxiang Bu

      Article first published online: 27 NOV 2014 | DOI: 10.1002/cphc.201402657

      Thumbnail image of graphical abstract

      Take it in turns: β-Turn peptide segments can act as novel dual-relay elements to facilitate long-range charge hopping transport in proteins, with the N terminus relaying electron hopping transfer and the C terminus relaying hole hopping migration. The conformations and lengths of the linking strands considerably modify charge mediation due to variation in polarity of the macro-dipole. This work might further the understanding of long-range charge-transfer mechanisms in proteins.

    3. A Spray-Based Technique for the Production of MnS Thin Films

      Prof. Lilac Amirav and Prof. Efrat Lifshitz

      Article first published online: 27 NOV 2014 | DOI: 10.1002/cphc.201402645

      Thumbnail image of graphical abstract

      Pure and simple: A spray-based technique, originally developed for the production of semiconductor nanocrystals, is utilized for the preparation of high-quality thin films, as demonstrated with manganese sulfide. The films, formed by the use of pneumatic-assisted thermospray or pneumatic nebulizers in a simple, low-cost, and low-temperature process, are found to be crystalline, dense and phase pure.

    4. BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material

      Dr. Tanveer Hussain, Dr. Sudip Chakraborty, Prof. T. W. Kang, Prof. Börje Johansson and Prof. Rajeev Ahuja

      Article first published online: 25 NOV 2014 | DOI: 10.1002/cphc.201402696

      Thumbnail image of graphical abstract

      The decoration of a BC3 monolayer with CLi4 and OLi2 molecules for use in hydrogen-storage applications is investigated by first principles electronic structure calculations.

    5. Classification of Clock Reactions

      Dr. Attila K. Horváth and Prof.Dr. István Nagypál

      Article first published online: 25 NOV 2014 | DOI: 10.1002/cphc.201402806

      Thumbnail image of graphical abstract

      Watching the clock: Based on both phenomenological and mechanistic approaches we attempt to classify the reactions featuring clock behavior into three distinct groups: substrate-depletive, autocatalysis-driven clock reactions, and systems with pseudo clock behavior. We also show that the inherently autocatalytic Landolt type reactions can either be classified as substrate-depletive or autocatalysis-driven clock reactions depending on the rate of the substrate/clock species reaction, but an autocatalytic process should not necessarily be categorized as a clock reaction.

  7. Communications

    1. Revisiting the Electrochemical Impedance Spectroscopy of Magnesium with Online Inductively Coupled Plasma Atomic Emission Spectroscopy

      Viacheslav Shkirskiy, Dr. Andrew D. King, Oumaïma Gharbi, Dr. Polina Volovitch, Prof. John R. Scully, Prof. Kevin Ogle and Prof. Nick Birbilis

      Article first published online: 25 NOV 2014 | DOI: 10.1002/cphc.201402666

      Thumbnail image of graphical abstract

      In the loop: Reactive metals such as magnesium reveal significant inductance during electrochemical impedance spectroscopy (EIS) measurements. Combined atomic emission spectro-electrochemistry and EIS provided a definitive assessment for the electrochemical analysis of Mg dissolution.

  8. Articles

    1. Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)-S-Nicotine

      Pilar Gema Rodríguez Ortega, Prof. Manuel Montejo and Prof. Juan Jesus López González

      Article first published online: 24 NOV 2014 | DOI: 10.1002/cphc.201402652

      Thumbnail image of graphical abstract

      Smoke screen: Vibrational circular dichroism spectroscopy confirms the incidence of a conformational mixture (2:1 m01/m02; see figure) in (−)-S-nicotine (pure liquid and DMSO and CCl4 solutions). Experimental and theoretical results indicate that hyperconjugative interactions play a dominant role in the conformational equilibrium.

    2. Visible-Light Photoresponse of Gold Nanoparticles Supported on TiO2: A Combined Photocatalytic, Photoelectrochemical, and Transient Spectroscopy Study

      Herme G. Baldovi, Ferran Albarracin, Dr. Pedro Atienzar, Dr. Belen Ferrer, Prof. Mercedes Alvaro and Prof. Hermenegildo Garcia

      Article first published online: 21 NOV 2014 | DOI: 10.1002/cphc.201402660

      Thumbnail image of graphical abstract

      A life cut short: A combined study of the photocurrent from Au–TiO2 films compared with H2 generation from water/methanol mixtures is presented. Gold seems to introduce charge separation with visible light, but the lifetime of charge separation on the relevant microsecond timescale is too short for interparticle charge migration.

    3. An Electron-Deficient Small Molecule Accessible from Sustainable Synthesis and Building Blocks for Use as a Fullerene Alternative in Organic Photovoltaics

      Seth M. McAfee, Dr. Jessica M. Topple, Abby-Jo Payne, Jon-Paul Sun, Dr. Ian G. Hill and Dr. Gregory C. Welch

      Article first published online: 21 NOV 2014 | DOI: 10.1002/cphc.201402662

      Thumbnail image of graphical abstract

      A blueprint for the sustainable synthesis of electron-accepting small molecules as fullerene alternatives in organic photovoltaics is presented.

    4. Measuring the Relative Hydrogen-Bonding Strengths of Alcohols in Aprotic Organic Solvents

      Malcolm E. Tessensohn, Melvyn Lee, Prof. Dr. Hajime Hirao and Prof. Dr. Richard D. Webster

      Article first published online: 21 NOV 2014 | DOI: 10.1002/cphc.201402693

      Thumbnail image of graphical abstract

      On the strength of it: The electrochemistry of quinones in aprotic organic solvents is used to measure the hydrogen-bonding strengths of alcohols. The values of the potential separation between two one-electron reduction processes can be easily obtained through the voltammetry of a quinone and can be used to distinguish between primary, secondary, and tertiary alcohols, as well as diols.

    5. Modeling of Structural, Energetic, and Dynamic Properties of Few-Atom Silver Clusters Embedded in Polynucleotide Strands by Using Molecular Dynamics

      Dr. Nicolas Staelens, Dr. Laurence Leherte, Prof. Benoît Champagne and Prof. Daniel P. Vercauteren

      Article first published online: 20 NOV 2014 | DOI: 10.1002/cphc.201402632

      Thumbnail image of graphical abstract

      Stabilizing silver: The structural, energetic, and dynamic properties of fluorescent systems composed of silver clusters stabilized by polynucleotide strands (see figure) were studied by introducing classical interaction potentials relative to silver into the AMBER force field. Molecular dynamics simulations and conformational analyses were used to analyze the interactions between the nucleic oligomers and the silver clusters and the flexibility of the supramolecular assemblies.

    6. Motion-Based, High-Yielding, and Fast Separation of Different Charged Organics in Water

      Mingjun Xuan, Xiankun Lin, Jingxin Shao, Dr. Luru Dai and Prof. Qiang He

      Article first published online: 20 NOV 2014 | DOI: 10.1002/cphc.201402795

      Thumbnail image of graphical abstract

      Going through the motions: The integration of self-propelled Janus silica micromotors and polyelectrolyte multilayer capsules into a lab-on-chip device provides a new method for the separation and analysis of different charged organics in water.

  9. Communications

    1. Non-Ideal Mixing Behaviour of Hydrogen Bonding in Mixtures of Protic Ionic Liquids

      Dr. Koichi Fumino, Anne-Marie Bonsa, Benjamin Golub, Dr. Dietmar Paschek and Prof. Dr. Ralf Ludwig

      Article first published online: 20 NOV 2014 | DOI: 10.1002/cphc.201402760

      Thumbnail image of graphical abstract

      Go TEAMS: Non-ideal mixing behaviour of hydrogen bonding in protic ionic-liquid mixtures can be detected by low-frequency spectroscopy. An understanding of this unique H-bond mixing in the coulombic fluid is provided by molecular dynamics simulations. The joint methods allow the analysis of macroscopic properties of non-ideal mixing at a molecular level. This knowledge may be used to design composite fluids with entities of individual character for solvation and reactivity.

  10. Articles

    1. Theoretical Study of the Nontraditional Enol-Based Photoacidity of Firefly Oxyluciferin

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

      Article first published online: 17 NOV 2014 | DOI: 10.1002/cphc.201402533

      Thumbnail image of graphical abstract

      Rare photoacidity: The basis for the rare enol-based photoacidity of oxyluciferin is uncovered. The hydrogen-bond network involving the enolate form of oxyluciferin is stronger than that presented by the excited-state proton transfer reaction involving the phenolate. Thus, the enolate anion should be stabilized relative to the phenolate.

    2. Molecular-Recognition-Assisted pKa Shifts and Metal-Ion-Induced Fluorescence Regeneration in p-Sulfonatocalix[6]arene-Encapsulated Acridine

      Ankita Jadhav, Vrashali S. Kalyani, Dr. Nilotpal Barooah, Dr. Dipalee D. Malkhede and Dr. Jyotirmayee Mohanty

      Article first published online: 17 NOV 2014 | DOI: 10.1002/cphc.201402591

      Thumbnail image of graphical abstract

      Protonation matters: Supramolecular pKa shift and fluorescence quenching in acridine dye in the presence of p-sulfonatocalix[6]arene has been demonstrated. Metal-ion-induced fluorescence regeneration, which is applicable for off/on switches and ion-sensitive electrodes, has also been investigated.

SEARCH

SEARCH BY CITATION