Cover image for Vol. 5 Issue 12

December 17, 2004

Volume 5, Issue 12

Pages 1813–1935

    1. Cover Picture: Electrodeposition of Metal Nanostructures by Galvanic Displacement Powered with Insoluble Crystals of a Ferrocene Derivative (ChemPhysChem 12/2004) (page 1813)

      Robert A. W. Dryfe, Erich C. Walter and Reginald M. Penner

      Version of Record online: 6 DEC 2004 | DOI: 10.1002/cphc.200490057

      The cover picture shows the mechanism by which crystals of a ferrocene derivative power the deposition of metal nanowires on a graphite surface. In the background a colorized scanning electron microscope image is showing the graphite surface after crystallization of decamethyl ferrocene from a solution of 1,2-dichloroethane. Such a surface served as the starting point for the deposition of nanowires, as described in the Article by Dryfe et al. on page 1879.

    2. Macroscopic Order and Electro-Optic Response of Dipolar Chromophore–Polymer Materials (pages 1821–1830)

      Yuriy V. Pereverzev, Oleg V. Prezhdo and Larry R. Dalton

      Version of Record online: 17 NOV 2004 | DOI: 10.1002/cphc.200400060

      Thumbnail image of graphical abstract

      In pole position: The authors present a systematic analysis of the factors that determine the magnitude of the electro-optic (EO) coefficient in polymeric nonlinear optical materials. Two models are considered in detail and the isotropic dipole model (solid line) was found to best fit the experimental data (full circles). The diagram shows the EO coefficient as a function of the chromophore concentration.

    3. Using Single-Molecule Fluorescence Spectroscopy to Study Electron Transfer (pages 1831–1836)

      Michael W. Holman and David M. Adams

      Version of Record online: 15 NOV 2004 | DOI: 10.1002/cphc.200400123

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      Singling out electronics: Intramolecular and interfacial single-molecule measurements of electron transfer (see graphic) can reveal interesting static and dynamic disorder in these rates, which would be hidden in ensemble-averaged measurements, and may help point the way towards an understanding of how single molecules could be used in electronic devices.

    4. Spectroscopic and Theoretical Studies on Solid 1,2-Ethylenediamine Dihydrochloride Salt (pages 1837–1847)

      Ana M. Amado, Juan Carlos Otero, M. Paula M. Marques and Luís A. E. Batista de Carvalho

      Version of Record online: 18 NOV 2004 | DOI: 10.1002/cphc.200400350

      Thumbnail image of graphical abstract

      A molecular model with one diamine cation surrounded by six chloride counterions (see picture) fully describes the structure and vibrational spectra of solid 1,2-ethylenediamine dihydrochloride salt.

    5. Luminescence Quantum Yield Determination for Molecules Adsorbed onto Solid Powdered Particles (pages 1848–1854)

      Luis F. Vieira Ferreira, Tiago J. F. Branco and Ana M. Botelho do Rego

      Version of Record online: 18 NOV 2004 | DOI: 10.1002/cphc.200400303

      Thumbnail image of graphical abstract

      Illuminating quantum yields: A new method is presented for luminescence quantum yield determination of probes adsorbed onto solid powdered surfaces, which simply uses ground-state diffuse reflectance spectra (i.e., absorption spectra, see graphic). There is no need to use luminescence standards with this new methodology.

    6. Ionization-Induced Proton Transfer in Model DNA Base Pairs: A Theoretical Study of the Radical Ions of the 7-Azaindole Dimer (pages 1855–1863)

      Hsing-Yin Chen and Ito Chao

      Version of Record online: 16 NOV 2004 | DOI: 10.1002/cphc.200400187

      Thumbnail image of graphical abstract

      Proton-transfer reactions of the radical anion and cation of the 7-azaindole dimer were investigated by DFT calculations. Both electron attachment and detachment can induce a barrierless single-proton transfer, which results in the formation of a distonic radical anion and cation, respectively (see picture for the anionic case).

    7. Ab Initio Studies of ClOx Reactions: Prediction of the Rate Constants of ClO+NO for the Forward and Reverse Processes (pages 1864–1870)

      R. S. Zhu and M. C. Lin

      Version of Record online: 8 NOV 2004 | DOI: 10.1002/cphc.200400305

      Thumbnail image of graphical abstract

      Studying species from the stratosphere: The mechanisms for ClO+NO and its reverse reactions were investigated by means of ab initio molecular orbital and statistical theory calculations. Five isomers and the transition states among them were located (see figure). The relative stability of these isomers is ClNO2>cis-ClONO>trans-ClONO>cis-OClNO>trans-OClNO.

    8. Association of Cu2+ with Uracil and Its Thio Derivatives: A Theoretical Study (pages 1871–1878)

      Al Mokhtar Lamsabhi, Manuel Alcamí, Otilia Mó, Manuel Yáñez and Jeanine Tortajada

      Version of Record online: 17 NOV 2004 | DOI: 10.1002/cphc.200400208

      Thumbnail image of graphical abstract

      Significant structural differences are found between Cu2+–uracil and Cu2+–thiouracil complexes as compared to their Cu+ analogues according to density functional theory (DFT) calculations. These differences are associated with the oxidizing character of Cu2+. Thus, the Cu2+ complexes can be viewed as involving Cu+ and the corresponding uracil or thiouracil radical cation. The picture shows DFT-optimized structures of Cu2+ complexes of uracil and thiouracils.

    9. Electrodeposition of Metal Nanostructures by Galvanic Displacement Powered with Insoluble Crystals of a Ferrocene Derivative (pages 1879–1884)

      Robert A. W. Dryfe, Erich C. Walter and Reginald M. Penner

      Version of Record online: 18 NOV 2004 | DOI: 10.1002/cphc.200400298

      Thumbnail image of graphical abstract

      Small electrochemistry: A novel method for the deposition of noble metal nanostructures on conducting substrates is reported. Modification of graphite surfaces with electron donors leads to the preferential formation of nanowires on substrate step edges following immersion in appropriate aqueous solutions (see picture).

    10. Multiple Aromaticity and Antiaromaticity in Silicon Clusters (pages 1885–1891)

      Hua-Jin Zhai, Aleksey E. Kuznetsov, Alexander I. Boldyrev and Lai-Sheng Wang

      Version of Record online: 8 NOV 2004 | DOI: 10.1002/cphc.200400077

      Thumbnail image of graphical abstract

      A series of four-atom silicon clusters with different charged states (Si42+, Si4, Si42−, and Na+[Si42−]; see picture) was studied by photoelectron spectroscopy and ab initio calculations. Structure evolution and chemical bonding in this series are interpreted in terms of multiple aromaticity and antiaromaticity, which allows the prediction of how the structures of the four-atom silicon clusters change upon addition or removal of two electrons.

    11. Origin of Anomalous Pt–Pt Distances in the Pt/Alumina Catalytic System (pages 1893–1897)

      Karl Sohlberg, Sergey Rashkeev, Albina Y. Borisevich, Stephen J. Pennycook and Sokrates T. Pantelides

      Version of Record online: 17 NOV 2004 | DOI: 10.1002/cphc.200400212

      Thumbnail image of graphical abstract

      Intriguing Pt3structures observed on the Pt/γ-alumina catalytic system by atomic-resolution Z-contrast scanning transmission electron microscopy (STEM) are investigated with first-principles calculations (see electronic densities in the Pt3 plane with and without the capping [BOND]OH group).

    12. Bidimensional Solvation and Delocalisation of Electrons at the Surface of an Insulating Oxide: The Role of Surface Hydroxyl Groups on MgO (pages 1897–1900)

      Mario Chiesa, Maria Cristina Paganini and Elio Giamello

      Version of Record online: 18 NOV 2004 | DOI: 10.1002/cphc.200400466

      Thumbnail image of graphical abstract

      Surface electron tuning: Combined EPR and UV/Vis-NIR spectroscopic studies bring evidence for excess electron delocalisation at the surface of MgO as a function of hydroxyl coverage (see picture). The presence of surface hydroxyl groups induces domains of interacting paramagnetic centres on the surface of MgO providing a way of tuning the degree of electron delocalisation on the surface.

    13. Theoretical Investigation of the Selective Oxidation of Methane to Methanol on Nanostructured Fe-ZSM-5 by the ONIOM Method (pages 1901–1906)

      Piboon Pantu, Suwat Pabchanda and Jumras Limtrakul

      Version of Record online: 12 NOV 2004 | DOI: 10.1002/cphc.200400156

      Thumbnail image of graphical abstract

      Nanostructured Fe-ZSM-5: Structures and reactivities of an Fe-exchanged ZSM-5 zeolite (see picture, the blue and red spheres represent Fe and O atoms, respectively) for decomposition of nitrous oxide and oxidation of methane to methanol were investigated using density functional theory calculations and a two-layered ONIOM (our own n-layer integrated molecular orbital and molecular mechanics) scheme that explicitly takes into account the extended zeolitic framework.

    14. Cation Mobility and Anion Reorientation in Sodium Trifluoromethyl Sulfonate (pages 1906–1911)

      Leo van Wüllen, Natalia Sofina and Martin Jansen

      Version of Record online: 18 NOV 2004 | DOI: 10.1002/cphc.200400110

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      Ions in motion: Three different anion motions are possible for the trifluoromethyl sulfonate anion in sodium trifluormethyl sulfonate (NaSO3CF3): the CF3 reorientation, the SO3 reorientation, and a pseudo-isotropic reorientation of the complete anion (see picture). Using 17O, 19F, and 23Na solid-state nuclear magnetic resonance methods, these anion reorientations and the cation dynamics in NaSO3CF3 were studied.

    15. You have free access to this content
      Preview: ChemPhysChem 12/2004 (page 1918)

      Version of Record online: 6 DEC 2004 | DOI: 10.1002/cphc.200490059

    16. Index: ChemPhysChem 2004 (pages 1919–1935)

      Version of Record online: 5 JAN 2005 | DOI: 10.1002/cphc.200412345