ChemPhysChem

Cover image for Vol. 14 Issue 13

Special Issue: This issue contains a special section on NMR Spectroscopy

September 16, 2013

Volume 14, Issue 13

Pages 2869–3161

  1. Cover Pictures

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. You have free access to this content
      Cover Picture: Nuclear Magnetic Resonance of Hydrogen Molecules Trapped inside C70 Fullerene Cages (ChemPhysChem 13/2013) (page 2869)

      Dr. Salvatore Mamone, Dr. Maria Concistrè, Dr. Ivo Heinmaa, Dr. Marina Carravetta, Dr. Ilya Kuprov, Gary Wall, Dr. Mark Denning, Dr. Xuegong Lei, Dr. Judy Y.-C. Chen, Dr. Yongjun Li, Prof. Yasujiro Murata, Prof. Nicholas J. Turro  and Prof. Malcolm H. Levitt

      Article first published online: 12 SEP 2013 | DOI: 10.1002/cphc.201390061

      Thumbnail image of graphical abstract

      The quantization of the motion of hydrogen molecules confined inside C70 fullerenes is revealed by nuclear magnetic resonance spectroscopy. On p. 3121 S. Mamone et al. show how the symmetry and the magnetic shielding of the fullerene cages determine the shape of the nuclear wavefunction and the observable magnetic properties of the confined molecular hydrogen.

    2. You have free access to this content
      Inside Cover: Probing Charge Transfer in Benzodifuran–C60 Dumbbell-Type Electron Donor–Acceptor Conjugates: Ground- and Excited-State Assays (ChemPhysChem 13/2013) (page 2870)

      Hui Li, Christina Schubert, Pavlo O. Dral, Dr. Rubén D. Costa, Andrea La Rosa, Jürg Thüring, Dr. Shi-Xia Liu, Dr. Chenyi Yi, Dr. Salvatore Filippone, Prof. Dr. Nazario Martín, Prof. Dr. Silvio Decurtins, Prof. Dr. Timothy Clark and Prof. Dr. Dirk M. Guldi

      Article first published online: 12 SEP 2013 | DOI: 10.1002/cphc.201390062

      Thumbnail image of graphical abstract

      A series of electron-accepting fullerene dumbbells featuring different molecular linkers to electron-donating benzodifuran is described on p. 2910 by D. M. Guldi, S.-X. Liu et al.

  2. Graphical Abstract

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. Graphical Abstract: ChemPhysChem 13/2013 (pages 2871–2881)

      Article first published online: 12 SEP 2013 | DOI: 10.1002/cphc.201390063

  3. Corrigendum

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. You have free access to this content
      Corrigendum: Computational Studies on Non-Covalent Interactions of Carbon and Boron Fullerenes with Graphene (page 2881)

      Arun K. Manna and Prof. Swapan K. Pati

      Article first published online: 12 SEP 2013 | DOI: 10.1002/cphc.201300729

      This article corrects:

      Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene

      Vol. 14, Issue 9, 1844–1852, Article first published online: 24 APR 2013

  4. News

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. Editors' Selection: ChemPhysChem 13/2013 (page 2882)

      Article first published online: 12 SEP 2013 | DOI: 10.1002/cphc.201390064

  5. Communication

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. Opal Shell Structures: Direct Assembly versus Inversion Approach (pages 2893–2896)

      Dr. Tian-Song Deng, Parvin Sharifi and Dr. Frank Marlow

      Article first published online: 10 JUL 2013 | DOI: 10.1002/cphc.201300456

      Thumbnail image of graphical abstract

      Almost crack free: Opal shell structures can be fabricated in two ways: By direct assembly from hollow spheres (hs-opal) or by infiltration of precursors into opal templates and inversion. The hs-opal system shows much lower disturbances, for example, a lower number of cracks and lattice deformations. The strong suppression of crack formation in one of these inverse opal structures can be considered as promising candidates for the fabrication of more perfect photonic crystals.

  6. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. An Optical Probe Possessing Upconversion Luminescence and Hg2+-Sensing Properties (pages 2897–2901)

      Dr. Jin Zhang, Prof. Bin Li, Dr. Liming Zhang and Dr. Ligong Zhang

      Article first published online: 24 JUL 2013 | DOI: 10.1002/cphc.201300441

      Thumbnail image of graphical abstract

      Selective sensor: A Hg2+-selective chromophoric upconversion nanosystem is achieved by covalently grafting Rhodamine B hydrazide onto upconversion luminescent nanorod core–shell structures.

    2. Contribution of Water Molecules in the Spontaneous Release of Protein by Graphene Sheets (pages 2902–2909)

      Dr. Li-Jun Liang, Prof. Qi Wang, Prof. Tao Wu, Dr. Tian-Yang Sun and Dr. Yu Kang

      Article first published online: 23 JUL 2013 | DOI: 10.1002/cphc.201300414

      Thumbnail image of graphical abstract

      Between the sheets: Protein is spontaneously released by the layer-to-layer aggregation of two single-layer graphene sheets due to van der Waals force between the sheets (see figure: blue balls=water molecules, cyan lines=protein, d=distance between sheets, ρ=density of water molecules, ρc=critical density). The density of water molecules between the graphene sheets should be lower than 0.83 g cm−3 to release the protein.

    3. Probing Charge Transfer in Benzodifuran–C60 Dumbbell-Type Electron Donor–Acceptor Conjugates: Ground- and Excited-State Assays (pages 2910–2919)

      Hui Li, Christina Schubert, Pavlo O. Dral, Dr. Rubén D. Costa, Andrea La Rosa, Jürg Thüring, Dr. Shi-Xia Liu, Dr. Chenyi Yi, Dr. Salvatore Filippone, Prof. Dr. Nazario Martín, Prof. Dr. Silvio Decurtins, Prof. Dr. Timothy Clark and Prof. Dr. Dirk M. Guldi

      Article first published online: 5 AUG 2013 | DOI: 10.1002/cphc.201300378

      Thumbnail image of graphical abstract

      Dumbbell arrays: A benzodifuran (BDF) donor is for the first time fused to two C60 molecules by different linkers to form triads 13 (see figure). Their redox behavior, absorption, fluorescence emission, and photoinduced intramolecular charge-transfer events have been investigated experimentally and theoretically. The lifetime of the resulting charge-separated state varies distinctly with the polarity of the solvents and the distance between the BDF and C60 units.

    4. Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine (pages 2920–2931)

      Sebastian Mai, Dr. Philipp Marquetand, Martin Richter, Dr. Jesús González-Vázquez and Prof. Dr. Leticia González

      Article first published online: 25 JUL 2013 | DOI: 10.1002/cphc.201300370

      Thumbnail image of graphical abstract

      Alcohol makes you slow… The keto makes you ultrafast! The results of ab initio molecular dynamics studies on cytosine are presented, including for the first time the enol tautomer, which shows a significantly slower relaxation mechanism than the keto form (see picture). The simulations include intersystem crossing to the triplet states, which play an important role in the keto form, but seem to be less accessible in the enol tautomer.

    5. 2-Ureido-4-Pyrimidone-Based Hydrogels with Multiple Responses (pages 2932–2938)

      Dr. Jiaxi Cui, Dapeng Wang, Dr. Kaloian Koynov and Dr. Aránzazu del Campo

      Article first published online: 5 AUG 2013 | DOI: 10.1002/cphc.201300367

      Thumbnail image of graphical abstract

      A self-healing hydrogel that responds to temperature, pH, and light is prepared from a copolymer containing three different methacrylate monomers. Reversible collapse with increasing temperature, reversible swelling with decreasing pH, and irreversible shrinkage on UV exposure are demonstrated (see picture).

    6. Work-Function Modification of Au and Ag Surfaces upon Deposition of Self-Assembled Monolayers: Influence of the Choice of the Theoretical Approach and the Thiol Decomposition Scheme (pages 2939–2946)

      Dr. David Cornil, Dr. Hong Li, Dr. Christopher Wood, Dr. Geoffrey Pourtois, Prof. Jean-Luc Brédas and Dr. Jérôme Cornil

      Article first published online: 15 JUL 2013 | DOI: 10.1002/cphc.201300450

      Thumbnail image of graphical abstract

      Radical versus molecule: Modification of the Ag and Au work function upon deposition of self-assembled monolayers based on CH3SH and CF3SH is characterized theoretically. A comparative analysis is made between the experimental results and those obtained from two DFT approaches. The contribution of the molecular and interfacial parts to the work function is assessed on the basis of two known decomposition schemes of the thiolated molecule.

    7. Superhydrophobic Conducting Polymers Based on Hydrocarbon Poly(3,4-Ethylenedioxyselenophene) (pages 2947–2953)

      Oceane Dunand, Dr. Thierry Darmanin and Prof. Frederic Guittard

      Article first published online: 24 JUL 2013 | DOI: 10.1002/cphc.201300448

      Thumbnail image of graphical abstract

      Sitting on holes: Superhydrophobic surfaces with high adhesion are obtained by electrodeposition of conducting polymers, hydrocarbon poly(3,4-ethylenedioxyselenophene). Such properties are specifically obtained using long alkyl chains (C12H25) and lithium tetrafluoroborate in propylene carbonate as electrolyte (see picture).

    8. Two-Dimensional Nanostructures by the Assembly of n-Type Tetraazaanthracene-Based Conjugated Molecules (pages 2954–2960)

      Chunyang He, Prof. Dongqing Wu, Prof. Fan Zhang, Prof. Minzhao Xue, Dr. Xiaodong Zhuang, Dr. Feng Qiu and Prof. Xinliang Feng

      Article first published online: 8 JUL 2013 | DOI: 10.1002/cphc.201300444

      Thumbnail image of graphical abstract

      Ruling chains: A set of n-type conjugated molecules containing a tetraazaanthracene core and different alkyl-chain arms is presented. In binary solvent mixtures, self-assembly into 2D sheet-like nanostructures takes place (see picture). By using different alkyl chains, morphology can be sensibly modified. The weak interactions arising from the heteroatoms in the conjugated backbones play a key role in the formation and stabilization of the layered structures.

    9. NLO Response of Photoswitchable Azobenzene-Based Materials (pages 2961–2972)

      Nikolaos Liaros, Prof. Stelios Couris, Dr. Laura Maggini, Federica De Leo, Dr. Fabrizio Cattaruzza, Dr. Claudia Aurisicchio and Prof. Dr. Davide Bonifazi

      Article first published online: 11 JUL 2013 | DOI: 10.1002/cphc.201300420

      Thumbnail image of graphical abstract

      Flick of a switch: The nonlinear optical (NLO) response of three π-conjugated azobenzene (AB) derivatives is investigated to evaluate the effect of an ethynyl-based conjugated spacer on the NLO properties of ABs. A cis-isomer-dependent increase of the NLO response, together with intrinsic structure-related high hyperpolarizability values, determined these compounds superb candidates for ultrafast switching NLO devices.

    10. Utilizing Ancillary Ligands to Optimize the Photophysical Properties of 4H-Imidazole Ruthenium Dyes (pages 2973–2983)

      Maria Wächtler, Margherita Maiuri, Dr. Daniele Brida, Prof. Dr. Jürgen Popp, Prof. Dr. Sven Rau, Prof. Dr. Giulio Cerullo and Prof. Dr. Benjamin Dietzek

      Article first published online: 9 JUL 2013 | DOI: 10.1002/cphc.201300383

      Thumbnail image of graphical abstract

      Tuning properties: The photophysical properties of RuII–4H-imidazole dyes can be optimized by variations in the complex fragment. In this study, structure–dynamics relationships are established by studying the excited states and photoinduced dynamics in RuII–4H-imidazole complexes and their dependence on systematic variations in the π-donor/acceptor properties of the ancillary ligands.

    11. Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study (pages 2984–2989)

      Wolfgang B. Schneider, Udo Benedikt and Prof. Dr. Alexander A. Auer

      Article first published online: 10 JUL 2013 | DOI: 10.1002/cphc.201300375

      Thumbnail image of graphical abstract

      Support groups: The interaction of platinum nanoparticles and graphene-like support structures (e.g. C96H24) is dominated by dispersion interaction (see picture). Covalent contributions to the interaction energy, Eint, are found only for clusters with fewer than 20 atoms. Defects in the support as well as the substitution of carbon by heteroatoms lead to an increased covalent contribution to the interaction.

    12. Orientational Fluctuations Near the Smectic A to Smectic C Phase Transition in Two “de Vries”-Type Liquid Crystals (pages 2990–2995)

      Dorothee Nonnenmacher, Dr. Stefan Jagiella, Qingxiang Song, Prof. Dr. Robert P. Lemieux and Prof. Dr. Frank Giesselmann

      Article first published online: 22 JUL 2013 | DOI: 10.1002/cphc.201300358

      Thumbnail image of graphical abstract

      Do you know about shrinkage? The nature of “de Vries” smectic liquid crystals, in which rodlike molecules tilt inside a smectic layer without changing the thickness of the layer, has been an issue of debate since their discovery in the early 1970s. X-ray diffraction experiments on monodomain samples of two de Vries smectics now reveal that the practical absence of layer contraction originates from counteracting effects of molecular tilt and orientational ordering.

  7. Editorial

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. You have free access to this content
      Putting the Right Spin on It (pages 2998–2999)

      Prof. Dr. Isabella C. Felli

      Article first published online: 12 SEP 2013 | DOI: 10.1002/cphc.201300791

  8. Review

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. Robust NMR Approaches for the Determination of Homonuclear Dipole–Dipole Coupling Constants in Studies of Solid Materials and Biomolecules (pages 3000–3014)

      Prof. Kay Saalwächter

      Article first published online: 10 JUN 2013 | DOI: 10.1002/cphc.201300254

      Thumbnail image of graphical abstract

      Between the poles: The use of different strategies to account for intensity loss in homonuclear double-quantum nuclear magnetic resonance experiments for dipolar coupling quantification is discussed, stressing the use of intensity normalization through a separately measured reference intensity. Similarities to the heteronuclear case of rotational-echo double-resonance experiments are pointed out, and comparisons are made with alternative constant-time approaches.

  9. Minireviews

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. High-Dimensional NMR Spectra for Structural Studies of Biomolecules (pages 3015–3025)

      Dr. Krzysztof Kazimierczuk, Jan Stanek, Dr. Anna Zawadzka-Kazimierczuk and Prof. Wiktor Koźmiński

      Article first published online: 21 JUN 2013 | DOI: 10.1002/cphc.201300277

      Thumbnail image of graphical abstract

      Resolving complexity: Recent advances in the acquisition and processing of NMR data sets facilitate the recording of ultra-high-resolution spectra on a reasonable timescale. High-dimensional experiments allow rapid resonance assignment for folded and unfolded proteins of increased size, and the precise determination of spectral parameters, such as chemical shifts, NOE contacts, coupling constants, or cross-correlated relaxation rates.

    2. From Molecular Complexes to Complex Metallic Nanostructures—2H Solid-State NMR Studies of Ruthenium-Containing Hydrogenation Catalysts (pages 3026–3033)

      Dr. Torsten Gutmann, Dr. Iker del Rosal, Dr. Bruno Chaudret, Prof. Dr. Romuald Poteau, Prof. Dr. Hans-Heinrich Limbach and Prof. Dr. Gerd Buntkowsky

      Article first published online: 9 MAY 2013 | DOI: 10.1002/cphc.201300200

      Thumbnail image of graphical abstract

      D will do what H can't: An overview on advanced 2H solid-state NMR investigations combined with quantum-chemical calculations aimed at the study of structure and dynamics of deuterium/hydrogen in molecular complexes and clusters. This approach contributes to the understanding of the interaction of hydrogen with the surface of metal nanoparticles at the molecular level, as well as the mechanistic implications in catalytic reactions such as hydrogenation.

    3. Conformational Propensities of Intrinsically Disordered Proteins from NMR Chemical Shifts (pages 3034–3045)

      Jaka Kragelj, Dr. Valéry Ozenne, Dr. Martin Blackledge and Dr. Malene Ringkjøbing Jensen

      Article first published online: 21 JUN 2013 | DOI: 10.1002/cphc.201300387

      Thumbnail image of graphical abstract

      Understanding protein disorder: Over the last decade, classical structural biology has experienced a shift towards a more dynamic paradigm with the realization that a protein can be fully functional even in the absence of a stable, folded structure. In this review the recent advances in the determination of conformational propensities of intrinsically disordered proteins at atomic resolution from experimental NMR chemical shifts are presented.

    4. Mapping Protein Conformational Energy Landscapes Using NMR and Molecular Simulation (pages 3046–3058)

      Dr. Paul Guerry, Dr. Luca Mollica and Dr. Martin Blackledge

      Article first published online: 23 MAY 2013 | DOI: 10.1002/cphc.201300377

      Thumbnail image of graphical abstract

      A star is born: We present recent advances in the combination of NMR with state of the art molecular simulation that allows a detailed mapping of the protein conformational energy landscape. A novel combination of RDCs with accelerated molecular dynamics provides robust determination of ensemble representations of the underlying Boltzmann ensemble present in solution.

    5. Fast Real-Time NMR Methods for Characterizing Short-Lived Molecular States (pages 3059–3070)

      Dr. Enrico Rennella and Dr. Bernhard Brutscher

      Article first published online: 15 JUL 2013 | DOI: 10.1002/cphc.201300339

      Thumbnail image of graphical abstract

      Real-time multidimensional NMR provides site-resolved information on the structure, dynamics and interaction properties of high-energy states of proteins and nucleic acids. This is of major importance for understanding various biological processes as well as human diseases related to misfolding. In this minireview recent progress in this field, illustrated by applications to different biomolecular systems, is discussed.

    6. Intermolecular Spin Relaxation and Translation Diffusion in Liquids and Polymer Melts: Insight from Field-Cycling 1H NMR Relaxometry (pages 3071–3081)

      Roman Meier, Prof. Danuta Kruk and Prof. Ernst A. Rössler

      Article first published online: 23 JUL 2013 | DOI: 10.1002/cphc.201300257

      Thumbnail image of graphical abstract

      Going through the motions: The time correlation function reflects molecular rotation as well as translation in liquids and polymers. The two contributions can be separated (see picture). The power law of the long-time tail of the correlation function gives direct access to the diffusion coefficient.

    7. You have full text access to this OnlineOpen article
      Studying the Structure and Dynamics of Biomolecules by Using Soluble Paramagnetic Probes (pages 3082–3094)

      Dr. Henry G. Hocking, Dr. Klaus Zangger and Dr. Tobias Madl

      Article first published online: 8 JUL 2013 | DOI: 10.1002/cphc.201300219

      Thumbnail image of graphical abstract

      Snapshot of the future: The measurement of solvent paramagnetic relaxation enhancements (sPRE) is a powerful and versatile method in the biomolecular NMR spectroscopy toolkit (see picture). sPRE can complement sparse data obtained from other NMR spectroscopy methods with minimal extra experimental setup costs. An overview of the theory and applications of sPRE in structural biology is presented.

    8. Recent Methodological Advances in the Analysis of Protein Tyrosine Nitration (pages 3095–3102)

      Dr. Irene Díaz-Moreno, Dr. José M. García-Heredia, Dr. Katiuska González-Arzola, Dr. Antonio Díaz-Quintana and Prof. Miguel Á. De la Rosa

      Article first published online: 29 APR 2013 | DOI: 10.1002/cphc.201300210

      Thumbnail image of graphical abstract

      To stress a protein: Understanding how tyrosine nitration (see picture) affects the structure and functionality of proteins is of considerable interest, as this reaction is associated with pathogenesis in diseases related to (nitro)oxidative stress. The advantages and limitations of the chemical and biological methods to incorporate nitrotyrosines in native proteins are discussed, and a fast and non-damaging NMR-based method for the detection of nitrotyrosines with a broad applicability is revisited.

  10. Communications

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. Toluene and Lithium Amide Diffusion into Polystyrene: A Slice-Selective NMR-Spectroscopic Study (pages 3103–3107)

      Ann-Christin Pöppler, Sebastian Frischkorn, Prof. Dr. Dietmar Stalke and Dr. Michael John

      Article first published online: 19 AUG 2013 | DOI: 10.1002/cphc.201300609

      Thumbnail image of graphical abstract

      A piece of cake: Slice-selective excitation (SSE) of nuclear spins provides spatially resolved NMR spectra that can be used to follow the unidirectional swelling of cross-linked polystyrene. In addition to concentration profiles for the solvent and solute, the method yields 2H and 7Li quadrupolar splitting profiles that can be used to assess and improve the sample homogeneity for anisotropic NMR measurements.

    2. Stability of Pristine and Defective SnTe Surfaces from First Principles (pages 3108–3111)

      Volker L. Deringer and Prof. Dr. Richard Dronskowski

      Article first published online: 18 JUL 2013 | DOI: 10.1002/cphc.201300265

      Thumbnail image of graphical abstract

      T(h)in telluride films: Density functional theory reveals that the relative stability of topologically insulating tin telluride (SnTe) surfaces may strongly depend on the chemical environment. Hence, different crystallite morphologies are expected. Tin vacancies are predicted to be abundant, not only in the bulk material but also below the (001) surface.

  11. Articles

    1. Top of page
    2. Cover Pictures
    3. Graphical Abstract
    4. Corrigendum
    5. News
    6. Communication
    7. Articles
    8. Editorial
    9. Review
    10. Minireviews
    11. Communications
    12. Articles
    1. Local Li Coordination and Ionic Transport in Methacrylate-Based Gel Polymer Electrolytes (pages 3113–3120)

      Dr. Nadine Voigt, Philipp Isken, Dr. Alexandra Lex-Balducci and Prof. Dr. Leo van Wüllen

      Article first published online: 20 AUG 2013 | DOI: 10.1002/cphc.201300347

      Thumbnail image of graphical abstract

      Li coordination in GPE: In gel polymer electrolytes (GPE), the interactions between the various constituents—polymer, electrolyte and Li solvent—delicately control the material's key performance, the Li ion conductivity. For an optimization of the material's performance, an extended understanding of these interactions is necessary. In this work, these are studied employing liquid and solid state NMR spectroscopy.

    2. You have full text access to this OnlineOpen article
      Nuclear Magnetic Resonance of Hydrogen Molecules Trapped inside C70 Fullerene Cages (pages 3121–3130)

      Dr. Salvatore Mamone, Dr. Maria Concistrè, Dr. Ivo Heinmaa, Dr. Marina Carravetta, Dr. Ilya Kuprov, Gary Wall, Dr. Mark Denning, Dr. Xuegong Lei, Dr. Judy Y.-C. Chen, Dr. Yongjun Li, Prof. Yasujiro Murata, Prof. Nicholas J. Turro  and Prof. Malcolm H. Levitt

      Article first published online: 20 JUN 2013 | DOI: 10.1002/cphc.201300269

      Thumbnail image of graphical abstract

      Rattling the cage: A solid-state NMR study of H2 molecules confined inside the cavity of C70 fullerene cages over a wide range of temperatures (300 K to 4 K) is presented. The proton NMR spectra are consistent with a model in which the dipole–dipole coupling between the ortho-H2 protons is averaged over the rotational/translational states of the confined quantum rotor.

    3. 13C-Detected Through-Bond Correlation Experiments for Protein Resonance Assignment by Ultra-Fast MAS Solid-State NMR (pages 3131–3137)

      Emeline Barbet-Massin, Dr. Andrew J. Pell, Dr. Michael J. Knight, Dr. Amy L. Webber, Prof. Isabella C. Felli, Prof. Roberta Pierattelli, Prof. Lyndon Emsley, Dr. Anne Lesage and Dr. Guido Pintacuda

      Article first published online: 15 APR 2013 | DOI: 10.1002/cphc.201201097

      Thumbnail image of graphical abstract

      MAS-tering sequences: Two pulse sequences aimed at the assignment of protein backbone resonances in the solid state under ultra-fast magic angle spinning (MAS) conditions are presented. Conceived for N–C correlation experiments, they consist of a combination of (1H,15N) and (15N,13C) selective cross-polarization steps with a J-based homonuclear transfer scheme, in which a spin-state-selective (S3E) block is incorporated to improve both resolution and sensitivity in the direct 13C dimension.

    4. Ultrafast NMR T1 Relaxation Measurements: Probing Molecular Properties in Real Time (pages 3138–3145)

      Dr. Pieter E. S. Smith, Dr. Kevin J. Donovan, Or Szekely, Dr. Maria Baias and Prof. Dr. Lucio Frydman

      Article first published online: 22 JUL 2013 | DOI: 10.1002/cphc.201300436

      Thumbnail image of graphical abstract

      Mobility observed: A new experiment is presented to measure the T1s of multiple nuclear spins that experience fast longitudinal relaxation, while retaining full high-resolution chemical shift information. Good agreement is observed between T1s measured with conventional means and T1s measured using the new technique. The method is applied to the real-time investigation of the reaction between D-xylose and sodium borate.

    5. Avoiding Bias Effects in NMR Experiments for Heteronuclear Dipole–Dipole Coupling Determinations: Principles and Application to Organic Semiconductor Materials (pages 3146–3155)

      Ricardo Kurz, Marcio Fernando Cobo, Prof. Dr. Eduardo Ribeiro de Azevedo, Dr. Michael Sommer, Dr. André Wicklein, Prof. Dr. Mukundan Thelakkat, Dr. Günter Hempel and Prof. Dr. Kay Saalwächter

      Article first published online: 18 JUN 2013 | DOI: 10.1002/cphc.201300255

      Thumbnail image of graphical abstract

      Dippy curves! Distortions of 13C-detected dipolar chemical-shift correlation (DIPSHIFT) modulation curves arising from a nonisotropic magnetization distribution after short cross-polarization times are demonstrated and explained by theoretical and experimental approaches. The problem is of general importance and practical solutions as well as an application are presented.

    6. Water and Protein Dynamics in Sedimented Systems: A Relaxometric Investigation (pages 3156–3161)

      Prof. Claudio Luchinat, Prof. Giacomo Parigi and Dr. Enrico Ravera

      Article first published online: 13 MAY 2013 | DOI: 10.1002/cphc.201300167

      Thumbnail image of graphical abstract

      Crowding out: Sedimented proteins provide solid-state NMR spectra of high quality, suitable for structural investigation. The relaxation profile of sedimented bovine serum albumin (see figure) indicates that reorientation is largely abolished as a consequence of the self-crowding effect related to the extremely high protein concentration.

SEARCH

SEARCH BY CITATION