ChemPhysChem

Cover image for Vol. 17 Issue 16

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

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

Impact Factor: 3.138

ISI Journal Citation Reports © Ranking: 2015: 8/35 (Physics Atomic Molecular & Chemical); 50/144 (Chemistry Physical)

Online ISSN: 1439-7641

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

  1. Communications

    1. Microchemical Pen: An Open Microreactor for Region-Selective Surface Modification

      Sifeng Mao, Chiho Sato, Yuma Suzuki, Jianmin Yang, Dr. Hulie Zeng, Prof. Hizuru Nakajima, Prof. Ming Yang, Prof. Jin-Ming Lin and Prof. Katsumi Uchiyama

      Version of Record online: 17 AUG 2016 | DOI: 10.1002/cphc.201600857

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      The write stuff: A microchemical pen for writing microchemical reactions on macroscopic substrates is presented. The microchemical pen represents the first demonstration of a tool that can write patterns at the microreaction at diffusion layer on a substrate. Previously reported tools have focused on confining flow.

  2. Articles

    1. Ion Dynamics in a Mixed-Cation Alkoxy-Ammonium Ionic Liquid Electrolyte for Sodium Device Applications

      Cameron R. Pope, Prof. Douglas R. MacFarlane, Prof. Michel Armand, Prof. Maria Forsyth and Dr. Luke A. O'Dell

      Version of Record online: 17 AUG 2016 | DOI: 10.1002/cphc.201600692

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      Salty: A novel sodium-containing ionic liquid with an ether-functionalised ammonium cation and NTf2 anion with various concentrations of sodium is characterised using differential scanning calorimetry, impedance spectroscopy, diffusometry, NMR and cyclic voltammetry.

    2. Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities

      Zahra Alimohammadi Keyvani, Prof. Dr. Shant Shahbazian and Prof. Dr. Mansour Zahedi

      Version of Record online: 17 AUG 2016 | DOI: 10.1002/cphc.201600632

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      Fingerprint evidence: A comparative analysis of the promolecule and the optimized densities of unsubstituted hydrocarbons is proposed. The analysis demonstrates that if the topological indices (TI) emerging from these two densities are compared at the line critical points located between chemically bonded atoms, then the pure bonding contribution is discriminated within each TI.

    3. Spatially Heterogeneous Nature of Self-Catalytic Reaction in Hetero-Double Helix Formation of Helicene Oligomers

      Dr. Yo Kushida, Tsukasa Sawato, Dr. Nozomi Saito, Dr. Masanori Shigeno, Dr. Hiroshi Satozono and Prof. Dr. Masahiko Yamaguchi

      Version of Record online: 16 AUG 2016 | DOI: 10.1002/cphc.201600627

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      Spontaneously homogeneous to heterogeneous: A homogeneous dilute solution of a 1:1 mixture of pseudoenantiomeric aminomethylenehelicene oligomers spontaneously change into a heterogeneous solution during a self-catalytic hetero-double-helix formation. The spatial heterogeneity can be visualized by UV/Vis and CD imaging (see picture).

    4. Optical Modulation of Azobenzene-Modified Peptide for Gold Surface Binding

      Dr. Joseph M. Slocik, Dr. Zhifeng Kuang, Prof. Marc R. Knecht and Dr. Rajesh R. Naik

      Version of Record online: 16 AUG 2016 | DOI: 10.1002/cphc.201600670

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      Finding the right wavelength: Optically switchable biomolecular interactions with gold surfaces via conformational changes of a photoswitch built into a peptide are discussed. Exposure to visible light increases peptide binding affinity to gold, while UV light promotes dissociation of peptides.

    5. Boron as an Electron-Pair Donor for B⋅⋅⋅Cl Halogen Bonds

      Prof. Dr. Ibon Alkorta, Prof. Dr. José Elguero and Prof. Dr. Janet E. Del Bene

      Version of Record online: 12 AUG 2016 | DOI: 10.1002/cphc.201600435

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      The boron atom in [(CO)2(HB)] and [(N2)(HB)] acts as an electron-pair donor to form B⋅⋅⋅Cl halogen bonds in complexes with ClX (X=F, Cl, OH, NC, CN, CCH, CH3, H). The halogen bonds are traditional halogen bonds, except for those in the two most strongly bound complexes in each series, which are chlorine-shared halogen bonds. The changing nature of the halogen bonds is reflected in the plot of 1xJ(B-Cl) versus the B-Cl distance (see figure).

    6. Conformational Dynamics of the Single Lipopolysaccharide O-Antigen in Solution

      Tatiana Galochkina, Dr. Dmitry Zlenko, Dr. Alexey Nesterenko, Dr. Ilya Kovalenko, Dr. Marina Strakhovskaya, Dr. Alexander Averyanov and Prof. Andrey Rubin

      Version of Record online: 12 AUG 2016 | DOI: 10.1002/cphc.201600524

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      To coil or not to coil? The long O-antigen chain from Salmonella typhimurium demonstrates qualitatively different conformational behavior depending on the temperature and the force field used. Novel simulation scenarios such as single O-antigen chain collapse into a dense globule or reversible coil-to-globule transitions cannot be deduced from the previous results for the shorter oligosaccharides.

    7. Highly Twisted Isomers of Triphenylacrylonitrile Derivatives with High Emission Efficiency and Mechanochromic Behavior

      Sijun Li, Dr. Jingwei Sun, Moge Qile, Prof. Feng Cao, Prof. Yujian Zhang and Prof. Qingbao Song

      Version of Record online: 12 AUG 2016 | DOI: 10.1002/cphc.201600451

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      Twisted: two novel triphenylacrylonitrile derivatives reveal a rather high fluorescence efficiency and mechanochromic behavior due to the highly twisted conformations, which resulted in weaker π-π interactions and the relatively loose packing.

  3. Communications

    1. Iron Oxide Nanoparticles Labeled with an Excited-State Intramolecular Proton Transfer Dye

      Elisa M. N. de Oliveira, Felipe L. Coelho, Dr. Mara L. Zanini, Dr. Ricardo M. Papaléo and Dr. Leandra F. Campo

      Version of Record online: 12 AUG 2016 | DOI: 10.1002/cphc.201600472

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      Dressed for success: The development and photophysical behavior of a magneto-ESIPT (excited-state intramolecular proton transfer) fluorescent core–shell nanoparticle featuring an advantageous large Stoke shift and potential use for multimodal imaging (magnetic resonance and optical imaging) is reported. When grafted onto silica-coated iron oxide nanoparticles, the emission of the keto tautomer of the ESIPT dye (which is otherwise quenched in the presence of bare iron oxide) is preserved.

  4. Articles

    1. Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate-Protected Gold Nanoclusters

      Prof. Dr. Maximiliano Segala, B. Sc. Felipe S. S. Schneider, Prof. Dr. Giovanni F. Caramori and Prof. Dr. Renato L. T. Parreira

      Version of Record online: 10 AUG 2016 | DOI: 10.1002/cphc.201600552

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      A stabilization mechanism: Chalcogen-protected gold nanocluster models show unambiguously the presence of a chalcogen[RIGHTWARDS ARROW]cluster σ-donation, as supported by energy decomposition analysis coupled with natural orbitals for chemical valence (EDA-NOCV) and natural bond orbital (NBO) analyses. In all cases, the metal–ligand interactions are characterized as being more covalent than electrostatic.

    2. Thermodynamic Analysis of Chemically Reacting Mixtures and Their Kinetics: Example of a Mixture of Three Isomers

      Prof. Miloslav Pekař

      Version of Record online: 9 AUG 2016 | DOI: 10.1002/cphc.201600528

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      Thermodynamic-kinetic model: Restrictions placed by entropic inequality on rate equations and rate coefficients are illustrated for a reacting mixture of three isomers (see figure). The rate equation is first derived on the basis of the nonequilibrium continuum thermodynamics of linear fluids, and is then subjected to the requirement of consistency with entropic inequality (the second law).

    3. The Effects of Heteroatoms Si and S on Tuning the Optical Properties of Rhodamine- and Fluorescein-Based Fluorescence Probes: A Theoretical Analysis

      Dr. Panwang Zhou, Cai Ning, Prof. Ahmed Alsaedi and Prof. Keli Han

      Version of Record online: 9 AUG 2016 | DOI: 10.1002/cphc.201600620

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      Calculated brightness: An enormous range of fluorescence probes have been developed based on fluorescein and rhodamine, and incorporation of the heteroatoms Si and S can tune the optical properties of these fluorophores. By using DFT and TD-DFT methods with four different functionals, a theoretical analysis is provided on the optical properties of Si and S analogues of fluoresceins and rhodamines. The fluorescence quenching mechanism of the nonfluorescent forms of these compounds is elucidated.

    4. Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes

      Yuki Kanazawa, Prof. Hayato Tsuji, Prof. Masahiro Ehara, Prof. Ryoichi Fukuda, Dr. Deborah L. Casher, Prof. Kohei Tamao, Prof. Hiroshi Nakatsuji and Prof. Josef Michl

      Version of Record online: 9 AUG 2016 | DOI: 10.1002/cphc.201600633

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      Simultaneous fitting of UV, magnetic circular dichroism (MCD), and linear dichroism (LD) spectra with Gaussians permits individual transitions in a hexasilane to be discerned and compared with symmetry-adapted-cluster configuration interaction (SAC-CI) calculations, which account for their dramatic conformational dependence.

    5. The Effect of Solvation on the Radiation Damage Rate Constants for Adenine

      Birgitte O. Milhøj and Prof. Dr. Stephan P. A. Sauer

      Version of Record online: 5 AUG 2016 | DOI: 10.1002/cphc.201600533

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      Vital waters: The importance of including solvation effects in theoretical studies of radiation damage to DNA is assessed. The effect of a polarizable continuum model, inclusion of a single explicit water molecule or a combination of both (see figure) on the barrier heights and reaction rate constants of the reaction between adenine and an OH radical is studied based on density functional theory calculations.

    6. Infrared Photodissociation Spectroscopy of C4N, C6N and C8N

      Dr. E. Cristina Stanca-Kaposta, Dr. Falko Schwaneberg, Matias R. Fagiani, Dr. Matthieu Lalanne, Prof. Dr. Ludger Wöste and Prof. Dr. Knut R. Asmis

      Version of Record online: 5 AUG 2016 | DOI: 10.1002/cphc.201600598

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      Are you out there? Vibrational spectra of cold C2nN (n=2–4) anions are measured in the C−C and C−N multiple bond stretching region and assigned to N-terminated linear structures with 3Σ ground states, based on comparison with vibrational frequencies and intensities from DFT computations. These results might prove beneficial in detecting these species in the interstellar medium and circumstellar envelopes.

    7. Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer

      Alessandro Mariani, Prof. Paolo Ballirano, Federica Angiolari, Prof. Ruggero Caminiti and Dr. Lorenzo Gontrani

      Version of Record online: 5 AUG 2016 | DOI: 10.1002/cphc.201600268

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      Under pressure! High pressures have a direct effect on the structure of n-alcohols. Our molecular dynamics models show that above 5 kbar the characteristic micro-heterogeneity of these compounds is replaced by a far more chaotic organization, induced by alkyl-tail folding.

  5. Communications

    1. Direct Chemical Fine-Tuning of Electronic Properties in Sc2Ir6−xPdxB

      Dr. Dimitrios Koumoulis, Jan P. Scheifers, Rachid St. Touzani, Prof. Boniface P. T. Fokwa and Prof. Louis-S. Bouchard

      Version of Record online: 2 AUG 2016 | DOI: 10.1002/cphc.201600512

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      Chemical fine-tuning of the electronic properties in intermetallic perovskites is described. NMR Knight shifts and nuclear spin-lattice relaxation rates for each Sc2Ir6−xPdxB (x=0–6) compound provide an evaluation of the s- and non-s-character of density of states at the Fermi level. The strength of the hybridized states promotes the opening of a deep pseudogap in the density of states of Sc2IrPd5B and the chemical bonding instability of ScPd3B0.5.

    2. Polarity Control at Interfaces: Quantifying Pseudo-solvent Effects in Nano-confined Systems

      Dilini Singappuli-Arachchige, J. Sebastian Manzano, Lindy M. Sherman and Prof. Igor I. Slowing

      Version of Record online: 2 AUG 2016 | DOI: 10.1002/cphc.201600740

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      Ground control: Molecules attached to surfaces control the dielectric properties of liquid–solid interfaces and modulate chemical processes in the same way solvents do. Quantitative relationships are established between nature/surface density of organic groups and interface polarities. Binding organic groups to pore surfaces produces low polarity interfaces where reactions requiring hydrophobic media can be performed in bulk water.

    3. Quantitative Resolution of Monomer-Dimer Populations by Inversion Modulated DEER EPR Spectroscopy

      Dr. Thomas Schmidt, Dr. Rodolfo Ghirlando, Dr. James Baber and Dr. G. Marius Clore

      Version of Record online: 2 AUG 2016 | DOI: 10.1002/cphc.201600726

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      DEER in the headlights: Analysis of modulation depth for a double electron–electron resonance dipolar evolution curve as a function of electron double resonance (ELDOR) pulse flip angle is an effective and reliable electron paramagnetic resonance (EPR) method for resolving monomer/dimer populations in a frozen glass. The technique is demonstrated using the p66 subunit of HIV-1 reverse transcriptase where dimerization is modulated by glycerol, a universal cryo-protectant widely used in EPR spectroscopy.

  6. Articles

    1. Morphology Tuning of Electrospun Liquid Crystal/Polymer Fibers

      Junren Wang, Prof. Antal Jákli and Prof. John L. West

      Version of Record online: 2 AUG 2016 | DOI: 10.1002/cphc.201600430

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      You spin me round: The morphologies of liquid crystal/polymer composites can be tuned from capsules through a beads-on-a-string structure to uniform fibers by varying the working parameters during the electrospinning process. In all three cases, the polymer forms a sheath around the liquid-crystal core.

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