ChemPhysChem

Cover image for Vol. 9 Issue 3

February 22, 2008

Volume 9, Issue 3

Pages 337–494

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Cover Picture: Highly Coherent Spectroscopy of Ultracold Atoms and Molecules in Optical Lattices (ChemPhysChem 3/2008) (page 337)

      Tanya Zelevinsky, Sebastian Blatt, Martin M. Boyd, Gretchen K. Campbell, Andrew D. Ludlow and Jun Ye

      Version of Record online: 14 FEB 2008 | DOI: 10.1002/cphc.200890008

      Thumbnail image of graphical abstract

      The cover picture shows strontium atoms which are laser cooled to a microkelvin temperature and held in an optical lattice trap. The trap consists of a series of microtraps at the antinodes of the optical standing wave. The intense blue light in the background is the fluorescence of the atoms when they are laser cooled or detected. The clock transition is in red. In their Concept article Zelevinsky et al. (page 375) show that an ultrastable laser recovers a high-resolution spectrum of the narrow, forbidden optical clock transition with a linewidth of 2 Hz. Spectroscopy is performed without recoil shifts, Doppler effects, or ac Stark shifts from the trapping light.

  2. Graphical Abstract

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
  3. News

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
  4. Review

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Chemistry of Energetically Activated Cumulenes—From Allene (H2CCCH2) to Hexapentaene (H2CCCCCCH2) (pages 350–369)

      Xibin Gu, Ralf I. Kaiser and Alexander M. Mebel

      Version of Record online: 14 FEB 2008 | DOI: 10.1002/cphc.200700609

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      The stuff of stars: The formation and unimolecular decomposition of cumulenes from propadiene to hexapentaene (see picture) is reviewed. Implications of cumulene chemistry for the formation of carbon-bearing molecules in combustion flames, atmospheric chemistry, material sciences, and in the chemistry of the interstellar medium are discussed.

  5. Highlight

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Electronic Excited-State Engineering (pages 371–373)

      Nicola Armaroli

      Version of Record online: 28 JAN 2008 | DOI: 10.1002/cphc.200700794

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      Long-living complexes: A CuI- bisphenanthroline complex exhibits a 15-fold prolongation of its excited state lifetime due to the planned intervention of an appended anthracene fragment (see picture). This elegant example of electronic excited-state engineering extends the range of possibilities for improving the photophysical properties of CuI complexes.

  6. Concept

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Highly Coherent Spectroscopy of Ultracold Atoms and Molecules in Optical Lattices (pages 375–382)

      Tanya Zelevinsky, Sebastian Blatt, Martin M. Boyd, Gretchen K. Campbell, Andrew D. Ludlow and Jun Ye

      Version of Record online: 14 FEB 2008 | DOI: 10.1002/cphc.200700713

      Thumbnail image of graphical abstract

      Snapshots: Optical spectroscopy coherent at the one second timescale is achieved when ultracold atoms are trapped in optical lattices (see figure showing clock transition Ramsey and Rabi spectra Fourier-limited with central features down to 1.7 Hz).

  7. Communications

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Geometric Isotope Effect on the N2H7+ Cation and N2H5 Anion by Ab Initio Path Integral Molecular Dynamics Simulation (pages 383–387)

      Hiroaki Ishibashi, Aiko Hayashi, Motoyuki Shiga and Masanori Tachikawa

      Version of Record online: 21 JAN 2008 | DOI: 10.1002/cphc.200700570

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      Close encounters: The geometric isotope effect (GIE) for the hydrogen bonds in positively and negatively charged ammonia dimers is studied by ab initio path integral MD simulation. The hydrogen-bonded H atom in the N2H7+ cation is located around the center of two N atoms, while the hydrogen-bonded D atom in the N2D7+ cation is closer to one of the N atoms (see figure).

    2. Encapsulation of Single Small Gold Nanoparticles by Diblock Copolymers (pages 388–392)

      Hong Y. Chen, Sinoj Abraham, Juana Mendenhall, Soazig C. Delamarre, Kahli Smith, Il Kim and Carl A. Batt

      Version of Record online: 5 FEB 2008 | DOI: 10.1002/cphc.200700598

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      Hairy micelles are obtained by using amphiphilic diblock copolymers with long hydrophilic blocks which favor single encapsulation of Au nanoparticles (ca. 5 nm, see figure). Antibody molecules can be attached to the hydrogel layers of the encapsulated Au nanoparticles to give nanoparticle/biomolecule conjugates.

    3. General Simulation of Transient ESR and Continuous-Wave ESR Spectra for High-Spin States Using a Density Matrix Formalism (pages 393–396)

      Yoshio Teki

      Version of Record online: 25 JAN 2008 | DOI: 10.1002/cphc.200700774

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      High-spin simulations: A general simulation method for transient ESR spectra of high-spin states with large anisotropy is described using the density matrix formalism. This method is applied to a quartet photoexcited state observed in a rigid glass matrix (see picture showing the time-resolved ESR spectrum).

      Corrected by:

      Corrigendum: General Simulation of Transient ESR and cw-ESR Spectra for high-Spin States Using a Density Matrix Formalism

      Vol. 9, Issue 5, 661, Version of Record online: 27 MAR 2008

    4. High-Level Ab Initio Study of Anion–π Interactions in Pyridine and Pyrazine Rings Coordinated to AgI (pages 397–399)

      David Quiñonero, Antonio Frontera and Pere M. Deyà

      Version of Record online: 31 JAN 2008 | DOI: 10.1002/cphc.200700788

      Thumbnail image of graphical abstract

      Enhanced binding: High-level ab initio calculations (RI–MP2(full)/aug-cc-pVQZ) demonstrate that the anion binding properties of pyridine and pyrazine are dramatically enhanced when it is coordinated to AgI, as shown in the picture.

  8. Articles

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Adsorption of Naphthalene and Quinoline on Pt, Pd and Rh: A DFT Study (pages 401–413)

      Gianluca Santarossa, Marcella Iannuzzi, Angelo Vargas and Alfons Baiker

      Version of Record online: 31 JAN 2008 | DOI: 10.1002/cphc.200700534

      Thumbnail image of graphical abstract

      Adsorption sites: DFT calculations reveal differences and analogies in the binding properties of naphthalene and quinoline on Pt group metals. The most stable adsorption geometry for both molecules in all the three metals investigated (Pt, Pd and Rh) is the di-bridge[7] configuration (see figure).

    2. Investigating Alanine–Silica Interaction by Means of First-Principles Molecular-Dynamics Simulations (pages 414–421)

      Marco Nonella and Stefan Seeger

      Version of Record online: 29 JAN 2008 | DOI: 10.1002/cphc.200700546

      Thumbnail image of graphical abstract

      Sticky surfaces: The microscopic nature of protein–surface interactions in the presence of solvent molecules is investigated using first-principles molecular-dynamics techniques (see picture). The two dominant amino acid–surface interactions involve direct and indirect hydrogen bonding.

    3. (1+1) Resonance-Enhanced Multiphoton Ionization and Photodissociation Study of CS2 via the 1B2 State (pages 422–430)

      Zhengfa Hu, Wei-Bin Lee, Xiao-Peng Zhang, Pei-Ying Wei and King-Chuen Lin

      Version of Record online: 31 JAN 2008 | DOI: 10.1002/cphc.200700620

      Thumbnail image of graphical abstract

      Which channel? Resonance-enhanced multiphoton ionization spectra of CS2 (see picture) and molecular dissociation dynamics show that the molecular dissociation channel prevails over the dissociative ionization channel. The anisotropy parameters for the triplet and singlet channels suggest that the predissociative state has a bent configuration with a short lifetime.

    4. ESR-Vis/NIR Spectroelectrochemical Study of C70(CF3)2−. and C70(C2F5)2−. Radical Anions (pages 431–438)

      Alexey A. Popov, Natalia B. Shustova, Olga V. Boltalina, Steven H. Strauss and Lothar Dunsch

      Version of Record online: 14 FEB 2008 | DOI: 10.1002/cphc.200700708

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      Radical buckyballs: A spectroelectrochemical study of two isostructural perfluoroalkyl C70 derivatives is presented. The formation of their stable monoanion radicals, monitored by in situ ESR and Vis/NIR spectroscopy (see picture), show hyperfine structure. NIR absorption bands of the anions and dianion are assigned based on time-dependent DFT calculations.

    5. Electrosynthesis of Poly(para)phenylene in an Ionic Liquid: Cyclic Voltammetry and in Situ STM/Tunnelling Spectroscopy Studies (pages 439–444)

      T. Carstens, S. Zein El Abedin and F. Endres

      Version of Record online: 5 FEB 2008 | DOI: 10.1002/cphc.200700727

      Thumbnail image of graphical abstract

      The electropolymerization of benzene in the ionic liquid (HMIm)FAP yields poly(para)phenylene with average chain lengths of 19–21 phenyl rings. In situ STM probes the benzene electropolymerization on the nanoscale (see image) and determines the band gap of the prepared polymer.

    6. Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study (pages 445–453)

      Radovan Bast, Andreas Heßelmann, Paweł Sałek, Trygve Helgaker and Trond Saue

      Version of Record online: 25 JAN 2008 | DOI: 10.1002/cphc.200700504

      Thumbnail image of graphical abstract

      Relative importance: Relativity must be included for a balanced theoretical description of all elements in the periodic table. The frequency-dependent dipole–dipole polarizability of all closed-shell atoms (see picture) has been calculated in a benchmark study on the performance of 12 DFT functionals.

    7. C68 Fullerene Isomers, Anions, and their Metallofullerenes: Charge-Stabilizing Different Isomers (pages 454–461)

      De-Li Chen, Wei Quan Tian, Ji-Kang Feng and Chia-Chung Sun

      Version of Record online: 29 JAN 2008 | DOI: 10.1002/cphc.200700616

      Thumbnail image of graphical abstract

      Charged cages: With the addition of electrons to neutral C68 isomers, the energy order of the different isomers is completely changed. Adding electrons to stabilize the electronic structure and rehybridization to release steric strain both are efficient ways to stabilize different fullerene isomers, such as M2C2@C68 (see picture) and M3N@C68.

    8. Ab Initio Study of the Magneto-Optical Rotation of Diastereoisomers (pages 462–469)

      Mathias Kula, Chiara Cappelli, Sonia Coriani and Antonio Rizzo

      Version of Record online: 25 JAN 2008 | DOI: 10.1002/cphc.200700650

      Thumbnail image of graphical abstract

      Chiral conundrums: DFT and couple cluster (CC) calculations are performed on C2H2Cl2F2, a model system, (see figure) and tartaric acid. The natural and magnetic-field-induced optical rotation of tartaric acid shows a 3% difference in the specific Faraday rotation of the meso and the chiral (R,R) forms.

    9. Proton and Deuteron Transfer Reactions in Molecular Nanoclusters (pages 470–474)

      Hyojoon Kim and Raymond Kapral

      Version of Record online: 29 JAN 2008 | DOI: 10.1002/cphc.200700709

      Thumbnail image of graphical abstract

      Cluster reorganization: The stabilities of the covalent reactant and polar product states change with cluster size and this effect alters both the equilibrium properties and transfer rate. The ionic state of the molecular complex (right in figure) tends to occupy a position in the center of the cluster to maximize the solvation effects while the covalent state of the complex (left) tends to lie on the cluster surface.

    10. A Valence Photoelectron Imaging Investigation of Chiral Asymmetry in the Photoionization of Fenchone and Camphor (pages 475–483)

      Ivan Powis, Chris J. Harding, Gustavo A. Garcia and Laurent Nahon

      Version of Record online: 14 FEB 2008 | DOI: 10.1002/cphc.200700748

      Thumbnail image of graphical abstract

      Telling left from right: Ionization of fenchone enantiomers by circularly polarized radiation (see picture) produces chiral asymmetries of ∼8 % in the photoelectron angular distribution, and a strong circular dichroism that differentiates between closely similar chemical structures and readily distinguishes absolute configuration.

    11. The Growth of Co:ZnO/ZnO Core/Shell Colloidal Quantum Dots: Changes in Nanocrystal Size, Concentration and Dopant Coordination (pages 484–491)

      Petra Lommens, Karel Lambert, Frank Loncke, David De Muynck, Timuçin Balkan, Frank Vanhaecke, Henk Vrielinck, Freddy Callens and Zeger Hens

      Version of Record online: 5 FEB 2008 | DOI: 10.1002/cphc.200700753

      Thumbnail image of graphical abstract

      An optimized protocol for the growth of Co:ZnO|ZnO core|shell quantum dots is presented (see picture). Precursor addition and subsequent heat treatment leads to shell growth by Ostwald ripening. In this way, surface-adsorbed Co2+ ions are incorporated in the ZnO shell substitutionally as well as interstitially.

  9. Preview

    1. Top of page
    2. Cover Picture
    3. Graphical Abstract
    4. News
    5. Review
    6. Highlight
    7. Concept
    8. Communications
    9. Articles
    10. Preview
    1. Preview: ChemPhysChem 4/2008 (page 494)

      Version of Record online: 14 FEB 2008 | DOI: 10.1002/cphc.200890011

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