ChemPhysChem

Cover image for Vol. 18 Issue 15

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: 3.075

ISI Journal Citation Reports © Ranking: 2016: 8/35 (Physics Atomic Molecular & Chemical); 54/145 (Chemistry Physical)

Online ISSN: 1439-7641

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

  1. Articles

    1. (Electro)chemical Oxidation of 6,13-Bis[tri(isopropyl)silylethynyl]pentacene to its Radical Cation and Dication

      Simon Schundelmeier, Prof. Dr. Bernd Speiser, Prof. Dr. Holger F. Bettinger and Ralf Einholz

      Version of Record online: 20 JUL 2017 | DOI: 10.1002/cphc.201700435

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      One-electron oxidation: A detailed electrochemical study of 6,13-bis[tri(isopropyl)silylethynyl]pentacene (TIPS-pentacene) reveals the characteristics of the one-electron oxidation of this acene, which is famous for its applications in organic electronics, and the formation of a reactive dication at more positive potentials.

  2. Communications

    1. Triplet Harvesting with a Simple Aromatic Carbonyl

      Christian Torres Ziegenbein, Dr. Sascha Fröbel, Maria Glöß, Roberto S. Nobuyasu, Dr. Przemyslaw Data, Prof. Andrew Monkman and Prof. Peter Gilch

      Version of Record online: 20 JUL 2017 | DOI: 10.1002/cphc.201700683

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      Aromatic carbonyls such as thioxanthone are shown to be potential triplet harvesters for organic light-emitting diodes.

  3. Articles

    1. Femtosecond Charge-Injection Dynamics at Hybrid Perovskite Interfaces

      Dr. Giulia Grancini, Dr. Daniele Viola, Dr. Yonghui Lee, Dr. Michael Saliba, Dr. Sanghyun Paek, Kyung Taek Cho, Dr. Simonetta Orlandi, Dr. Marco Cavazzini, Dr. Fernando Fungo, Dr. Mohammad I. Hossain, Dr. Abdelhak Belaidi, Prof. Nouar Tabet, Dr. Gianluca Pozzi, Prof. Giulio Cerullo and Prof. Mohammad Khaja Nazeeruddin

      Version of Record online: 19 JUL 2017 | DOI: 10.1002/cphc.201700492

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      Overcoming obstacles: Ultrafast photoinduced carrier dynamics behind state-of-the-art, efficient perovskite interfaces are monitored in the near-IR spectral region. Electron and hole injection occur within a few hundreds of femtoseconds in optimized mesoporous TiO2/perovskite and hole transporting material/perovskite interfaces (see figure).

    2. π⋅⋅⋅H+⋅⋅⋅π Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations

      Sławomir J. Grabowski and Fernando Ruipérez

      Version of Record online: 19 JUL 2017 | DOI: 10.1002/cphc.201700574

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      Cation-bound π systems: The C2H2/4⋅⋅⋅M+⋅⋅⋅C2H2/4 (M+=H+, Li+, Au+) complexes are analyzed by means of MP2 and CASPT2 calculations. In the proton-bound π-electron species (see figure), π⋅⋅⋅H+⋅⋅⋅π hydrogen bonds occur, and similar π⋅⋅⋅Au+⋅⋅⋅π and π⋅⋅⋅Li+⋅⋅⋅π interactions are detected for the gold and lithium complexes, respectively.

  4. Minireviews

    1. Phosphorus-Containing Polycyclic Aromatic Hydrocarbons

      Dr. Rózsa Szűcs, Dr. Pierre-Antoine Bouit, Prof. László Nyulászi and Prof. Muriel Hissler

      Version of Record online: 17 JUL 2017 | DOI: 10.1002/cphc.201700438

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      Carbon copies: Examples of phosphorus-containing polycyclic aromatic hydrocarbons (PAHs) and the effect of the phosphorus environment on their electronic properties are reviewed from both experimental and theoretical points of view (see figure).

  5. Articles

    1. Full Correlations across Broad NMR Spectra by Two-Field Total Correlation Spectroscopy

      Dr. Pavel Kadeřávek, Léonard Strouk, Dr. Samuel F. Cousin, Dr. Cyril Charlier, Prof. Dr. Geoffrey Bodenhausen, Thorsten Marquardsen, Jean-Max Tyburn, Pierre-Alain Bovier, Dr. Frank Engelke, Dr. Werner Maas and Prof. Dr. Fabien Ferrage

      Version of Record online: 13 JUL 2017 | DOI: 10.1002/cphc.201700369

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      No compromise! Two-field total correlation spectroscopy provides the resolution of high-field NMR and the excellent mixing properties of low-field NMR, all in the same experiment (see Figure), thanks to the use of a two-field NMR spectrometer.

    2. Factors Influencing CO2 and Energy Penalties of CO2 Mineralization Processes

      Pavan Kumar Naraharisetti, Tze Yuen Yeo and Dr. Jie Bu

      Version of Record online: 11 JUL 2017 | DOI: 10.1002/cphc.201700565

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      Crystallising the problem: CO2 and energy penalties related to the most well-known types of CO2 mineralization processes developed to date are analyzed and compared. Important variables are identified that contribute to high CO2 and energy penalties so that future research can focus on optimisation of these variables.

    3. Diffusion of Carbon Dioxide and Nitrogen in the Small-Pore Titanium Bis(phosphonate) Metal–Organic Framework MIL-91 (Ti): A Combination of Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations

      Dr. Renjith Sasimohanan Pillai, Dr. Hervé Jobic, Dr. Michael Marek Koza, Dr. Farid Nouar, Dr. Christian Serre, Dr. Guillaume Maurin and Dr. Naseem Ahmed Ramsahye

      Version of Record online: 10 JUL 2017 | DOI: 10.1002/cphc.201700459

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      Diffusion profusion: The diffusivity of CO2 and N2 in the small-pore metal–organic framework MIL-91(Ti) is explored by using a combination of quasielastic neutron scattering measurements and molecular dynamics simulations. The diffusivities of both CO2 and N2 fall in the range of 10−9 to 10−10 m2 s−1 at 230 to 300 K. At 300 K, the extrapolated N2 diffusivity is about 20 times faster than that of CO2.

    4. Size, Shape, and Lateral Correlation of Highly Uniform, Mesoscopic, Self-Assembled Domains of Fluorocarbon–Hydrocarbon Diblocks at the Air/Water Interface: A GISAXS Study

      Dr. Mariam Veschgini, Dr. Wasim Abuillan, Dr. Shigeto Inoue, Dr. Akihisa Yamamoto, Salomé Mielke, Xianhe Liu, Dr. Oleg Konovalov, Prof. Dr. Marie Pierre Krafft and Prof. Dr. Motomu Tanaka

      Version of Record online: 7 JUL 2017 | DOI: 10.1002/cphc.201700325

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      Hierarchical self-assembly: Semi-fluorinated alkanes (FnHm) self-assemble into highly monodisperse nano-domains at the air/water interface. Grazing incidence small angle X-ray scattering (GISAXS) is used to elucidate the mesoscopic structure of FnHm Langmuir monolayers. The full calculation of form and structure factors reveals the impact of the fluoro- and hydrocarbon block lengths on the size, shape and lateral organization of the nano-domains.

    5. Cocaine Hydrochloride Structure in Solution Revealed by Three Chiroptical Methods

      Patrik Fagan, Lucie Kocourková, Michal Tatarkovič, František Králík, Dr. Martin Kuchař, Prof. Vladimír Setnička and Prof. Petr Bouř

      Version of Record online: 7 JUL 2017 | DOI: 10.1002/cphc.201700452

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      Sensitive structures: The solution structure of biologically relevant molecules is important for their biological activity. For cocaine, a combination of chiral spectroscopies is used to establish the prevalent conformer, which turns out to be different to that in crystals. The spectral analysis is greatly enhanced by computational modeling.

    6. In Silico Design of DNP Polarizing Agents: Can Current Dinitroxides Be Improved?

      Dr. Frédéric A. Perras, Prof. Aaron Sadow and Prof. Marek Pruski

      Version of Record online: 7 JUL 2017 | DOI: 10.1002/cphc.201700299

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      What is the best dinitroxide? Extensive calculations of enhancements from dynamic nuclear polarization in solids under magic angle spinning (MAS-DNP) are performed as a function of the geometry and relaxation properties of a dinitroxide. The parameters for the “optimal” dinitroxide and determined and the impact these results have on the design of next-generation polarizing agents are discussed.

  6. Communications

    1. In Situ Electroluminescence Color Tuning by Thermal Deprotonation Suitable for Thermal Sensors and Anti-fraud Labels

      Umberto Giovanella, Prof. Elena Cariati, Dr. Elena Lucenti, Dr. Mariacecilia Pasini, Dr. Francesco Galeotti and Dr. Chiara Botta

      Version of Record online: 6 JUL 2017 | DOI: 10.1002/cphc.201700185

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      Photoluminescence and electroluminescence tuning by in situ controlled thermal deprotonation is presented. The method allows the manufacture of organic light-emitting diodes with controlled tunable emission. It is shown that the obtained devices can be used as anti-fraud labels.

  7. Articles

    1. Metal Cations Induced αβ-BChl a Heterogeneity in LH1 as Revealed by Temperature-Dependent Fluorescence Splitting

      Dr. Fei Ma, Dr. Long-Jiang Yu, Dr. Manuel J. Llansola-Portoles, Prof. Dr. Bruno Robert, Prof. Dr. Zheng-Yu Wang-Otomo and Prof. Dr. Rienk van Grondelle

      Version of Record online: 6 JUL 2017 | DOI: 10.1002/cphc.201700551

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      Make a difference: Ca2+-LH1 and Ba2+-LH1 of the purple bacterium Thermochromatium tepidum exhibit different temperature-dependent fluorescence emission spectra. Furthermore, an unusual fluorescence splitting is observed in Ba2+-LH1 and the two sub-bands display different intensity evolutions with temperature. The splitting originates from a ≈600 cm-1 αβ-BChl a transition energy heterogeneity, induced by the inhomogeneous interactions exerted by Ba2+.

    2. Gold(I) Hydrides as Proton Acceptors in Dihydrogen Bond Formation

      Prof. Ignacy Cukrowski, Jurgens H. de Lange, Ferdinand Groenewald and Prof. Helgard G. Raubenheimer

      Version of Record online: 6 JUL 2017 | DOI: 10.1002/cphc.201700383

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      The strength of dihydrogen bond formation, as measured by binding energy Ebind, between a range of gold(I) hydrides as proton acceptors and main group proton donors in various ratios, reflects the negative charge transferred (CT) from acceptor to donor upon association.

    3. How Osmolytes Counteract Pressure Denaturation on a Molecular Scale

      Dr. Seishi Shimizu and Prof. Paul E. Smith

      Version of Record online: 5 JUL 2017 | DOI: 10.1002/cphc.201700503

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      Counteracting pressure denaturation: A rigorous statistical thermodynamics approach is used to explain the mechanism of osmoprotection. The approach involves statistically characterizing the weak, nonspecific, and dynamic interactions of water and osmolytes with proteins and the competition between the two.

  8. Communications

    1. You have full text access to this OnlineOpen article
      In Situ Industrial Bimetallic Catalyst Characterization using Scanning Transmission Electron Microscopy and X-ray Absorption Spectroscopy at One Atmosphere and Elevated Temperature

      Dr. Eric Prestat, Dr. Matthew A. Kulzick, Dr. Paul J. Dietrich, Mr. Matthew Smith, Mr. Eu-Pin Tien, Prof. M. Grace Burke, Dr. Sarah J. Haigh and Prof. Nestor J. Zaluzec

      Version of Record online: 4 JUL 2017 | DOI: 10.1002/cphc.201700425

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      In situ elemental mapping: A new experimental platform for in situ scanning transmission electron microscope energy dispersive X-ray spectroscopy is presented, which allows real time, nanoscale, elemental and structural changes to be studied at elevated temperature (up to 1000 °C) and pressure (up to 1 atm).

  9. Articles

    1. Defect-Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets

      Dr. Mehdi Shakourian-Fard, Hadiseh Heydari and Dr. Ganesh Kamath

      Version of Record online: 4 JUL 2017 | DOI: 10.1002/cphc.201700512

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      Conspicuous by their absence: A systematic DFT study of the adsorption of DNA nucleobases on hexagonal boron-nitride nanoflakes having boron and nitrogen monovacancies is presented. Such defects, especially boron vacancies, favor the binding of nucleobases. The calculated optoelectronic properties of these systems are discussed in the context of biosensor design.

    2. Lipid Internal Dynamics Probed in Nanodiscs

      Dr. Denis Martinez, Marion Decossas, Dr. Julia Kowal, Lukas Frey, Prof. Dr. Henning Stahlberg, Dr. Erick J. Dufourc, Prof. Dr. Roland Riek, Dr. Birgit Habenstein, Dr. Stefan Bibow and Dr. Antoine Loquet

      Version of Record online: 30 JUN 2017 | DOI: 10.1002/cphc.201700450

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      Should I freeze or should I melt? Solid-state NMR spectroscopy is used to reveal that lipids in nanodiscs display different dynamics properties compared with that in liposomes. Whereas lipids are normally in the gel phase below the phase-transition temperature (Tm), nanodiscs maintain fluid-phase characteristics (see figure).

  10. Communications

    1. Group of Quantum Bits Acting as a Bit Using a Single-Domain Ferromagnet of Uniaxial Magnetic Ions

      Elijah E. Gordon, Prof. Dr. Hyun-Joo Koo, Prof. Dr. Shuiquan Deng, Prof. Dr. Jürgen Köhler and Prof. Dr. Myung-Hwan Whangbo

      Version of Record online: 30 JUN 2017 | DOI: 10.1002/cphc.201700609

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      Perovskite magnets: To reduce the difficulty of read/write operations with individual qbits, the authors consider the feasibility of using a group of qbits acting collectively as a bit. This can be realized by using single-domain ferromagnets of separated uniaxial magnetic ions once they are magnetized, and some 2H-perovskites are predicted to be such magnets.

    2. Ultrafast Excited-State Deactivation Dynamics of Cyclotrisazobenzene—A Novel Type of UV-B Absorber

      Dr. Chavdar Slavov, Chong Yang, Dr. Luca Schweighauser, Prof. Dr. Hermann A. Wegner, Prof. Dr. Andreas Dreuw and Prof. Dr. Josef Wachtveitl

      Version of Record online: 29 JUN 2017 | DOI: 10.1002/cphc.201700384

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      Structural constraints in cyclotrisazobenzene (CTA) prevent isomerization of the photoswitch units. In the developed molecular picture, the N=N bonds respond elastically to the motion along the isomerization coordinates, which leads to ultrafast and complete dissipation of the UV excitation. The authors envision potential applications based on CTA design.

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