ChemPhysChem

Cover image for Vol. 8 Issue 2

February 2, 2007

Volume 8, Issue 2

Pages 201–330

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
    8. Preview
    1. Cover Picture: Magnetic Properties of a Ni2+ Kagome System (ChemPhysChem 2/2007) (page 201)

      J. N. Behera, A. Sundaresan, Swapan K. Pati and C. N. R. Rao

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200790000

      The cover picture shows the in-plane segment of a Ni-kagome layer, giving rise to magnetic polarization (see hysteresis) due to Ni spins lying above and below the kagome plane. The spin densities of a hexagon of this Ni-kagome compound obtained through density functional theory shows that the spin-polarized structure (shown) with canted moments due to Dzyaloshinsky–Moriya (DM) interactions is more stable compared to the spin-zero structure. Find out more in the Communication article by Behera et al. on page 217.

  2. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
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    1. Graphical Abstract: ChemPhysChem 2/2007 (pages 203–211)

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200790001

  3. Addendum

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
    8. Preview
    1. You have free access to this content
      Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations (pages 209–210)

      Dominik Marx

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200790002

      This article corrects:

      Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations1

      Vol. 7, Issue 9, 1848–1870, Article first published online: 24 AUG 2006

  4. Highlight

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
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    1. Controlling the Electrons Provides Means for Controlling Chemistry (pages 213–215)

      Karl-Michael Weitzel

      Article first published online: 15 JAN 2007 | DOI: 10.1002/cphc.200600641

      Thumbnail image of graphical abstract

      Electron localization: Recent experiments have shown that the outcome of chemical processes can be controlled by controlling the phase of a laser pulse. Current efforts in this field are highlighted in this contribution.

  5. Communications

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
    8. Preview
    1. Magnetic Properties of a Ni2+ Kagome System (pages 217–219)

      J. N. Behera, A. Sundaresan, Swapan K. Pati and C. N. R. Rao

      Article first published online: 14 DEC 2006 | DOI: 10.1002/cphc.200600455

      Thumbnail image of graphical abstract

      Magnetic frustration: The diverse nature of interactions occurring within kagome structures arise due to the interplay between the frustrated kagome geometry and the integer spin moment of the magnetic ions (see figure showing spin densities). Distortion in the kagome plane leads to Dzyaloshinsky-Moriya (DM) interactions at low temperatures giving rise to partial magnetic polarization.

    2. Functionalized Metallic Carbon Nanotube Devices for pH Sensing (pages 220–223)

      Alicia Maroto, Kannan Balasubramanian, Marko Burghard and Klaus Kern

      Article first published online: 21 DEC 2006 | DOI: 10.1002/cphc.200600498

      Thumbnail image of graphical abstract

      A pH sensor based upon gentle covalent modification of individual metallic single-wall carbon nanotubes is demonstrated. The sensing mechanism relies upon the protonation-dependent charge carrier scattering (see figure) by N,N-diethylaniline moieties anchored to the tube sidewall. This novel approach holds promise to extend the accessible range of nanotube-based (bio)chemical sensors.

    3. Chiral Transformation of Achiral J-aggregates of a Cyanine Dye Templated by Human Serum Albumin (pages 224–226)

      Yazhou Zhang, Junfeng Xiang, Yalin Tang, Guangzhi Xu and Wenpeng Yan

      Article first published online: 19 DEC 2006 | DOI: 10.1002/cphc.200600548

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      Double-minded supramolecules: The interactions between human serum albumin (HSA) and J-aggregation of a cyanine dye (PTC) in phosphate buffer solution are studied. In the presence of HSA, the achiral J-aggregate shows chirality. The chirality can be inversed by adjusting the ratio of HSA to PTC and the pH value (see picture; CD=circular dichroism).

    4. Stepwise Formation of Ruthenium(II) Complexes by Direct Reaction on Organized Assemblies of Thiol-Terpyridine Species on Gold (pages 227–230)

      Nunzio Tuccitto, Vanna Torrisi, Marco Cavazzini, Tamara Morotti, Fausto Puntoriero, Silvio Quici, Sebastiano Campagna and Antonino Licciardello

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200600573

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      Proof of concept: The formation of a RuII terpyridine complex by coordination reaction of a precursor with a terpyridine-containing self-assembled monolayer is accomplished. Surface mass spectrometry (ToF-SIMS) and X-ray photoelectron spectroscopy measurements prove that most of the terpyridine groups in the monolayer are converted (see figure).

    5. High Activity of Amine-Doped H-ZSM-5 Zeolite in Ethene Protonation: Revealed by Embedding Calculations (pages 231–234)

      Anmin Zheng, Lin Wang, Lei Chen, Yong Yue, Chaohui Ye, Xin Lu and Feng Deng

      Article first published online: 29 DEC 2006 | DOI: 10.1002/cphc.200600576

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      Advantageous doping: Theoretical calculations reveal that the amine-doped H-ZSM-5 zeolite is intrinsically more activated than the full oxygen H-ZSM-5 zeolite for the ethene protonation reaction, which is evidenced by the considerable decrease of activation barrier and the remarkable acceleration of reaction rate for the acid-base bifunctional reaction.

    6. Oriented Growth of Single-Crystalline Bi2S3 Nanowire Arrays (pages 235–240)

      Ju Xu, Nikolay Petkov, Xueyan Wu, Daniela Iacopino, Aidan J. Quinn, Gareth Redmond, Thomas Bein, Michael A. Morris and Justin D. Holmes

      Article first published online: 15 JAN 2007 | DOI: 10.1002/cphc.200600681

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      Highly oriented single crystal Bi2S3nanowire arrays are formed inside anodised alumina membranes (AAMs) using a new solventless approach. A high yield of pore filling is achieved by injecting the melted single source precursor liquid into the channels followed by thermolysis. The absorption profile (bandgap) of these nanowires shifts to higher energies as the mean diameter of the nanowires decreases.

    7. Microscopic Evidence of the Metalation of a Free-Base Porphyrin Monolayer with Iron (pages 241–243)

      Florian Buchner, Veronika Schwald, Karmen Comanici, Hans-Peter Steinrück and Hubertus Marbach

      Article first published online: 19 DEC 2006 | DOI: 10.1002/cphc.200600698

      Thumbnail image of graphical abstract

      Microscopic evidence of the in situ complexation of Fe-porphyrins is presented. The figure shows the sub-molecular resolved scanning tunneling microscopy images which document the metalation of 2H-TPP (central cavity; TPP: tetraphenylporphyrin) with evaporated iron (protrusions are identified as Fe-TPP). This promising technique enables future surface science investigations of clean iron porphyrin films under ultrahigh vacuum conditions.

  6. Articles

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
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    1. Molecular Aggregation within Self-Ordered Monolayers (pages 245–249)

      Leo Gross , Karl-Heinz Rieder, André Gourdon, Christian Joachim and Francesca Moresco

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200600587

      Thumbnail image of graphical abstract

      Tuning interactions: Monolayer films of pyrimido-pentaphenylbenzene form different molecular aggregates. The pyrimidine side group affects molecular ordering and as shown in the figure, dimers and trimers are observed. The different aggregates also induce characteristic energy shifts in the resonant tunneling state as revealed by scanning tunneling spectroscopy.

    2. Controlled Metalation of Self-Assembled Porphyrin Nanoarrays in Two Dimensions (pages 250–254)

      Willi Auwärter, Alexander Weber-Bargioni, Susan Brink, Andreas Riemann, Agustin Schiffrin, Mario Ruben and Johannes V. Barth

      Article first published online: 14 DEC 2006 | DOI: 10.1002/cphc.200600675

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      Bottom-up approach: Scanning tunneling microscopy and tunneling spectroscopy characterize the interaction of well-ordered tetrapyridylporphyrin layers self-assembled on a Ag(111) surface with iron monomers supplied by an atomic beam (see figure). The Fe is incorporated selectively in the porphyrin macrocycle, whereby the layer structure is preserved.

    3. Kinetic Study on the Reaction of OH Radical with Dimethyl Sulfide in the Absence of Oxygen (pages 255–263)

      Núria González-García, Àngels González-Lafont and José M. Lluch

      Article first published online: 21 DEC 2006 | DOI: 10.1002/cphc.200600398

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      High-level electronic-structure calculations in combination with variational transition-state theory computations are applied to the reaction of dimethyl sulfide with OH radical in the absence of oxygen. The two limiting situations of low and high pressure are analyzed for the two competitive channels: addition–elimination via adduct AD and H-abstraction via complex RC (see picture).

    4. Thin Films Composed of Multiwalled Carbon Nanotubes, Gold Nanoparticles and Myoglobin for Humidity Detection at Room Temperature (pages 264–269)

      Zhi-mei Qi, Mingdeng Wei, Itaru Honma and Haoshen Zhou

      Article first published online: 15 JAN 2007 | DOI: 10.1002/cphc.200600409

      Thumbnail image of graphical abstract

      A carbon-nanotube-based gas sensor: A nanocomposite thin-film humidity detector is fabricated on a glass substrate using aqueous colloidal gold (GNP) solution and a myoglobin-functionalized multiwalled carbon nanotube (CNT/Mb) suspension. The conductivity of the nanocomposite thin film is responsive to ambient humidity at room temperature as shown graphically in the figure.

    5. A Novel Methodological Approach for the Analysis of Host–Ligand Interactions (pages 270–278)

      Daniela Strat, Sotiris Missailidis and Alex F. Drake

      Article first published online: 20 DEC 2006 | DOI: 10.1002/cphc.200600442

      Thumbnail image of graphical abstract

      Interactions of drugs with nucleic acids—and other host–ligand interactions—are often studied using spectroscopic techniques (see figure). However, current methodologies for data analysis often lead to uncertainty. The authors present a model for the study of such interactions, which is based on physical characteristics and accurately describes the interactions, identifies complex binding, and reduces error.

    6. Quantitative CARS Spectroscopy Using the Maximum Entropy Method: The Main Lipid Phase Transition (pages 279–287)

      Hilde A. Rinia, Mischa Bonn, Michiel Müller and Erik M. Vartiainen

      Article first published online: 19 DEC 2006 | DOI: 10.1002/cphc.200600481

      Thumbnail image of graphical abstract

      High spectral resolution: The authors study the multiplex coherent anti-Stokes Raman scattering (CARS, see figure, top) and Im{χ(3)} spectra (bottom) of small, unilamellar lipid vesicles above (red) and below (blue) the main phase-transition temperature. The Im{χ(3)} spectra—which contain the same information as spontaneous Raman spectra—are obtained from the CARS spectra using the maximum entropy method for phase retrieval.

    7. Geometry Dependence of Spin–Spin Couplings in Cyanamide by DFT Analysis (pages 288–296)

      Tanja van Mourik and Andrew J. Dingley

      Article first published online: 15 JAN 2007 | DOI: 10.1002/cphc.200600489

      Thumbnail image of graphical abstract

      Electron redistribution: DFT calculations show that increasing the NH distance in a planar cyanamide molecule leads to increased values of the one-bond amino N[BOND]H spin–spin coupling |1J(NH)|. In contrast, if the amino group is involved in H-bonding, as in the cyanamide dimer, the couplings of both the H-bonded and the free amino N[BOND]H bonds |1J(NdHd)| and |1J(NdHfree)| decrease with increasing N[BOND]H bond length (see figure).

    8. Direct Coupling of Bromine-Mediated Methane Activation and Carbon-Deposit Gasification (pages 297–303)

      Neil Osterwalder and Wendelin J. Stark

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200600491

      Thumbnail image of graphical abstract

      More fuel! The catalytic conversion of methyl bromide results in small hydrocarbons and carbon-rich deposits. By using AlBr3 (under pressure), the same reactor and catalyst can be used to directly convert the deposits into similar product hydrocarbons while enabling full catalyst regeneration and process efficiency (see figure).

    9. Exploration of the Ca2+ Interaction Modes of the Nifedipine Calcium Channel Antagonist (pages 304–314)

      Huichun Liu, Liang Zhang, Ping Li, Robert I. Cukier and Yuxiang Bu

      Article first published online: 19 DEC 2006 | DOI: 10.1002/cphc.200600499

      Thumbnail image of graphical abstract

      Drug interactions: The most stable chelating mode of the nifedipine–Ca2+ complex is tridentate in the gas phase, and the hexacoordination mode is more favorable no matter how many water molecules are included (see picture). The chelating sites of nifedipine are replaced gradually by stepwise hydration, and water molecules also transfer dynamically from the inner to the outer shell.

    10. Geometric H/D Isotope Effects and Cooperativity of the Hydrogen Bonds in Porphycene (pages 315–321)

      Mohamed F. Shibl, Mariusz Pietrzak, Hans-Heinrich Limbach and Oliver Kühn

      Article first published online: 19 DEC 2006 | DOI: 10.1002/cphc.200600511

      Thumbnail image of graphical abstract

      Cooperative hydrogen bonds: Hydrogen/deuterium (H/D) isotope effects on the geometry of the two intramolecular hydrogen bonds in porphycene are investigated. Multidimensional potential energy surfaces describing the anharmonic motion in the vicinity of the trans isomer are calculated for the different symmetric (HH/DD) and asymmetric (HD) isotopomers (see figure).

    11. Toward Separation of Nuclear Spin Isomers with Coherent Light (pages 322–328)

      Omar Deeb, Monika Leibscher, Jörn Manz, Wulf von Muellern and Tamar Seideman

      Article first published online: 20 DEC 2006 | DOI: 10.1002/cphc.200600543

      Thumbnail image of graphical abstract

      Exciting separations: Nuclear spin isomers may be separated by means of two femtosecond laser pulses, with proper time delay. A wavepacket interferometry approach together with a numerical model explores the nuclear spin isomeric separation for the model fulvene system (see figure).

  7. Preview

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. Addendum
    5. Highlight
    6. Communications
    7. Articles
    8. Preview
    1. You have free access to this content
      Preview: ChemPhysChem 3/2007 (page 330)

      Article first published online: 26 JAN 2007 | DOI: 10.1002/cphc.200790003

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