Cover image for Vol. 7 Issue 1

January 16, 2006

Volume 7, Issue 1

Pages 1–278

    1. Cover Picture: Förster Resonance Energy Transfer Investigations Using Quantum-Dot Fluorophores (ChemPhysChem 1/2006) (page 1)

      Aaron R. Clapp, Igor L. Medintz and Hedi Mattoussi

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200690000

      The cover picture shows a Förster resonance electron transfer (FRET) system employing a CdSe–ZnS core–shell quantum dot (QD) as exciton donor and a proximal organic dye acceptor, brought in close proximity by self-assembling a dye-labeled protein onto the QD surface. The energetic pathways involved in the nonradiative transfer of excitation energy from the donor to the acceptor are provided below. Details can be found in the Minireview by Mattoussi et al. on page 47.

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      ChemPhysChem: Ongoing Growth (pages 3–4)

      Evelyn Wessel

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500638

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      The Photochemistry of Lipoic Acid: Photoionization and Observation of a Triplet Excited State of a Disulfide (page 14)

      Götz Bucher, Changyuan Lu and Wolfram Sander

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200690001

      This article corrects:
    4. Current Topics in Smectic Liquid Crystal Research (pages 20–45)

      Jan P. F. Lagerwall and Frank Giesselmann

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500472

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      Liquid assets: Ferro- and antiferroelectric chiral smectics (see picture) constitute a class of liquid crystals (LCs) with large potential for electro-optic devices. This Review gives a general introduction to the field and examines three topics in detail: materials with disorder–order phase transitions, which exhibit temperature-independent smectic layer thickness (“de Vries” smectics), high director-tilt antiferroelectric LCs, and the polymorphism at the borderline between syn- and antipolarity.

    5. Förster Resonance Energy Transfer Investigations Using Quantum-Dot Fluorophores (pages 47–57)

      Aaron R. Clapp, Igor L. Medintz and Hedi Mattoussi

      Version of Record online: 21 DEC 2005 | DOI: 10.1002/cphc.200500217

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      Quantum-dot fluorophores: Luminescent semiconductor nanocrystals (quantum dots, QDs) are inorganic fluorophores with unique optical and spectroscopic properties that could enhance Förster resonance energy transfer (FRET) as an analytical tool (see figure). This Minireview discusses basic aspects of FRET applied to luminescent QDs as well as recent developments in biological applications including sensor design and FRET-based assays using QD bioconjugates.

    6. Electrodeposition of Metals and Semiconductors in Air- and Water-Stable Ionic Liquids (pages 58–61)

      Sherif Zein El Abedin and Frank Endres

      Version of Record online: 25 NOV 2005 | DOI: 10.1002/cphc.200500288

      Deposit account: Some air- and water-stable ionic liquids, in particular those based on imidazolium and pyrrolidinium cations, have a large electrochemical window of more than 5 V. In this Minireview the authors discuss the use of such ionic liquids as solvents in the electrodeposition of metals and semiconductors, such as Ta, Ti, Si, and Ge.

    7. Blue Phases at Work! (pages 63–66)

      Heinz-S. Kitzerow

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500506

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      Highly chiral liquid crystals: Blue phases (see picture), which are stable in the temperature range: 40–50 °C, are highlighted in this contribution. These liquid-crystal mesophases show a great potential for exciting electro-optical applications.

    8. The Use of 1H NMR Microscopy to Study Proton-Exchange Membrane Fuel Cells (pages 67–75)

      Kirk W. Feindel, Steven H. Bergens and Roderick E. Wasylishen

      Version of Record online: 13 DEC 2005 | DOI: 10.1002/cphc.200500504

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      Looking inside fuel cells:1H NMR microscopy is evolving into a powerful technique for investigating the distribution of water throughout operating proton-exchange membrane fuel cells (PEMFCs; see figure). This Concept introduces PEMFCs, addresses the current state of the technique, and outlines some technical difficulties and future challenges.

    9. Heterogeneous Charge Transfer of Colloidal Nanocrystals in Ionic Liquids (pages 77–81)

      Erol Kuçur, Wendelin Bücking, Sven Arenz, Ralf Giernoth and Thomas Nann

      Version of Record online: 30 NOV 2005 | DOI: 10.1002/cphc.200500284

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      Riding the redox waves: Heterogeneous charge transfer from and to semiconductor nanocrystals is a prerequisite for almost every potential nanoelectronic device. The electronic properties of colloidal, hydrophobically ligated nanocrystals were directly measured in ionic liquids (see picture). It was possible to observe quantum-size effects and estimate the charge-transfer kinetics.

    10. Designing a New Two-Dimensional Molecular Layout by Hydrogen Bonding (pages 82–85)

      M. Abel, V. Oison, M. Koudia, C. Maurel, C. Katan and L. Porte

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500334

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      Predetermined packing: The substitution of chlorine atoms for the surrounding hydrogen atoms of phthalocyanine determines the formation of molecular self-assembly at surfaces. The structure obtained after deposition (see image) is induced by the activation of an original two-dimensional hydrogen-bond network consisting of H⋅⋅⋅Cl bonds between neighboring molecules.

    11. Large Photoresponsivity in High-Mobility Single-Crystal Organic Field-Effect Phototransistors (pages 86–88)

      Marta Mas-Torrent, Peter Hadley, Núria Crivillers, Jaume Veciana and Concepció Rovira

      Version of Record online: 30 NOV 2005 | DOI: 10.1002/cphc.200500325

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      Photons control number of mobile charge carriers: Organic field-effect transistors based on dithiophene-tetrathiafulvalene (DT-TTF) and dibenzo-tetrathiafulvalene (DB-TTF) show enhanced conductivity under illumination (see figure). A very high ratio of photocurrent to dark current of the order of ≈104 was observed for DT-TTF due to the photogeneration of mobile charge carriers (holes). These materials have the potential to be employed as light sensors or optoelectronic memory devices.

    12. Using Scanning Electrochemical Microscopy to Determine the Doping Level and the Flatband Potential of Boron-Doped Diamond Electrodes (pages 89–93)

      Jérôme Chane-Tune, Jean-Pierre Petit, Sabine Szunerits, Pierre Bouvier, Didier Delabouglise, Bernadette Marcus and Michel Mermoux

      Version of Record online: 2 DEC 2005 | DOI: 10.1002/cphc.200500391

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      A new approach for determining the doping level (NA) and the flatband potential (equation image) of electrochemically activated boron-doped diamond electrodes is presented. Scanning electrochemical microscopy is used to monitor an electrode's approach to a diamond surface (see figure): The obtained approach curves are then used to determine NA (8.3×1019 B cm−3) and equation image (0.654 V vs. Ag/AgCl).

    13. Single-Molecule Conductance Measurements of Single- and Double-Stranded DNA Oligonucleotides (pages 94–98)

      Harm van Zalinge, David J. Schiffrin, Andrew D. Bates, Wolfgang Haiss, Jens Ulstrup and Richard J. Nichols

      Version of Record online: 13 DEC 2005 | DOI: 10.1002/cphc.200500413

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      Charge transfer through DNA: The single-molecule conductance of homopolymeric oligodeoxynucleotides has been recorded using scanning tunneling microscopy. The conductance σ of these oligodeoxynucleotides is very low when compared to double-stranded molecules. This clearly illustrates the importance of base stacking for conductance in double strands. The conductance values for single-stranded oligodeoxynucleotides do, however, depend on the identity of the base (see picture).

    14. Micelles in Ionic Liquids: Aggregation Behavior of Alkyl Poly(ethyleneglycol)-ethers in 1-Butyl-3-methyl-imidazolium Type Ionic Liquids (pages 99–101)

      Cosmin Patrascu, Fabienne Gauffre, Frédéric Nallet, Romain Bordes, Julian Oberdisse, Nancy de Lauth-Viguerie and Christophe Mingotaud

      Version of Record online: 13 DEC 2005 | DOI: 10.1002/cphc.200500419

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      The formation of nonionic surfactant micelles in ionic liquids is clearly evidenced for the first time using tensiometry, dynamic light scattering, and small-angle neutron scattering measurements. Changing the anion X in a series of 1-butyl-3-methyl-imidazolium X (with X-=BF4, PF6, and Tf2N) allows tuning of the micelle size and the aggregation number (see picture; γ=surface tension).

    15. Alignment of Colloidal CdS Nanowires Embedded in Polymer Nanofibers by Electrospinning (pages 102–106)

      M. Bashouti, W. Salalha, M. Brumer, E. Zussman and E. Lifshitz

      Version of Record online: 19 DEC 2005 | DOI: 10.1002/cphc.200500428

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      Nanoropes: Electrospinning of a polyethylene oxide with colloidal CdS quantum wires (QWs) produces polymer nanofibers with diameters in the range of 30 to 200 nm. The encapsulating wires are aligned along their long axes, parallel to the stretching direction of the nanofiber. An electrostatic field induces the alignment of the QW–polymer nanofibers into a one-dimensional nanorope (see diagram), which results in linearly polarized emission.

    16. Microhydration of Protonated Biomolecular Building Blocks: IR Spectra of Protonated Imidazole–Watern Complexes (pages 107–110)

      Horia-Sorin Andrei, Nicola Solcà and Otto Dopfer

      Version of Record online: 30 NOV 2005 | DOI: 10.1002/cphc.200500432

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      The sequential microhydration process of protonated imidazole (ImH+) was studied by resonant IR photodissociation spectroscopy of mass-selected ImH+⋅(H2O)n clusters (see figure). The IR spectra directly probe the effects of both protonation and stepwise hydration on the acidity of the NH groups of ImH+ with relevance to proton transport in biochemical processes and ionic liquids.

    17. Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions (pages 111–113)

      Eduard Matito, Jordi Poater, Miquel Duran and Miquel Solà

      Version of Record online: 30 NOV 2005 | DOI: 10.1002/cphc.200500446

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      Borderline cases: Differentiating between pericyclic and pseudopericyclic reactions is controversial. The authors analyze the electron distribution of the transition state of some known and some controversial reactions by means of the electron localization function (ELF) to elucidate their mechanism (see figure). This analysis provides a definitive criterion to distinguish between both electrocyclic processes.

    18. Adsorbate Clustering and Proton Transfer in Zeolites: NMR Spectroscopy and Theory (pages 114–116)

      P. W. Kletnieks, J. O. Ehresmann, J. B. Nicholas and J. F. Haw

      Version of Record online: 13 DEC 2005 | DOI: 10.1002/cphc.200500313

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      Proton transfer in zeolites: A theoretical and experimental NMR study of cluster formation in HZSM-5 shows that cooperative hydrogen bonding drives the proton-transfer reaction in the case of water (see picture). In comparison, hydrogen sulfide is unable to affect proton transfer at any loading in the zeolite. Thus, the ability of water to transfer the proton from HZSM-5 results from its clustering capability, not its intrinsic proton affinity.

    19. Ultra-wideline 27Al NMR Investigation of Three- and Five-Coordinate Aluminum Environments (pages 117–130)

      Joel A. Tang, Jason D. Masuda, Timothy J. Boyle and Robert W. Schurko

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500343

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      No longer invisible: A frequency-stepped spin-echo NMR technique was applied for the rapid acquisition of ultra-wideline 27Al NMR powder patterns (see figure) for three- and five-coordinate aluminum sites that were once thought to be “invisible”, allowing the measurement of one of the largest 27Al quadrupolar coupling constants to date. Theoretical calculations provide insight into the origin of electric field gradient tensors that give rise to the immense quadrupolar interactions.

    20. Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics (pages 131–140)

      Karen Van Cauter, Veronique Van Speybroeck, Peter Vansteenkiste, Marie-Francoise Reyniers and Michel Waroquier

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500249

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      Propagation rate: The chain-length dependence of the propagation rate kp for the free radical polymerization of ethylene is theoretically investigated. The series of addition reactions ADn (see picture) of a systematically growing radical alkyl chain are propagation steps in the free-radical polymerization of ethylene leading to polyethylene. The results indicate that although kp has largely converged at the hexyl radical stage, the long-range chain-length dependence is weak.

    21. Lithium Hydroxide Phase Transition under High Pressure: An Ab Initio Molecular Dynamics Study (pages 141–147)

      Marco Pagliai, Marcella Iannuzzi, Gianni Cardini, Michele Parrinello and Vincenzo Schettino

      Version of Record online: 6 DEC 2005 | DOI: 10.1002/cphc.200500272

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      Change under pressure: The high-pressure phase transition in crystalline lithium hydroxide (see picture) has been obtained by ab initio Car–Parrinello molecular dynamics simulations. The displacive transition and the overcoming of the connected high-energy barrier is correctly reproduced. By this approach, called metadynamics, a thorough exploration of the phase space is made possible thanks to the introduction of a properly chosen, time-dependent potential.

    22. Spectroscopic Properties in the Liquid Phase: Combining High-Level Ab Initio Calculations and Classical Molecular Dynamics (pages 148–156)

      Michele Pavone, Giuseppe Brancato, Giovanni Morelli and Vincenzo Barone

      Version of Record online: 6 DEC 2005 | DOI: 10.1002/cphc.200500357

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      The spectroscopic observables of molecules in solution can be evaluated by reparameterization of a classical force field, sampling of the configurational space by molecular dynamics simulations, and quantum mechanical computation of the spectroscopic parameters. The approach was used to reproduce the experimental spectroscopic observables of acetone in the gas phase and in aqueous solution, such as the NMR shielding constants σ and the n[RIGHTWARDS ARROW]π* excitation energy (see picture; PCM=polarizable continuum model).

    23. Does Silica Surface Catalyse Peptide Bond Formation? New Insights from First-Principles Calculations (pages 157–163)

      Albert Rimola, Sergio Tosoni, Mariona Sodupe and Piero Ugliengo

      Version of Record online: 13 DEC 2005 | DOI: 10.1002/cphc.200500401

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      Modelling prebiotic chemistry: B3LYP/6-31+G(d,p) calculations on a cluster mimicking an isolated silanol group on a silica surface show that formation of the surface mixed anhydride Sisurf[BOND]O[BOND]C([DOUBLE BOND]O)[BOND]R by reaction with glycine is thermodynamically unfavourable (see picture), and the anchored glycine is only moderately activated towards peptide bond formation. The role of water as a proton-transfer helper and of strained (SiO)2 defects in the reaction is also discussed.

    24. Current Densities and Nucleus-Independent Chemical Shift Maps from Reciprocal-Space Density Functional Perturbation Theory Calculations (pages 164–175)

      Daniel Sebastiani

      Version of Record online: 6 DEC 2005 | DOI: 10.1002/cphc.200500438

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      Condensed-matter nucleus-independent chemical shift maps (NICS maps) were calculated from first principles in the framework of density functional theory under periodic boundary conditions. The periodic NICS method was applied to hydrogen-bonded calixhydroquinone nanotubes, crystalline graphite, and two carbon nanotube systems. Shown is the horizontal component of the induced field in an infinite (11,0) carbon nanotube for a horizontal external static field.

    25. Extended Electrochemical Windows Made Accessible by Room Temperature Ionic Liquid/Organic Solvent Electrolyte Systems (pages 176–180)

      Marisa C. Buzzeo, Christopher Hardacre and Richard G. Compton

      Version of Record online: 2 DEC 2005 | DOI: 10.1002/cphc.200500361

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      A wider window! Several room temperature ionic liquids have been employed as replacements for conventional supporting electrolytes, such as tetrabutylammonium perchlorate (TBAP), in acetonitrile to investigate any improvements in the electrochemical window. Cyclic voltammetry at gold and platinum microelectrodes illustrated that the use of a trifluorotris(pentafluoroethyl)phosphate-based ionic liquid affords an additional 800 mV in the anodic direction as compared to a traditional 0.1 M TBAP/acetonitrile solution.

    26. Nitric Oxide Release during Evoked Neuronal Activity in Cerebellum Slices: Detection with Platinized Carbon-Fiber Microelectrodes (pages 181–187)

      Christian Amatore, Stéphane Arbault, Yann Bouret, Bruno Cauli, Manon Guille, Armelle Rancillac and Jean Rossier

      Version of Record online: 14 DEC 2005 | DOI: 10.1002/cphc.200500202

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      An electrochemical sensor: Nitric oxide is an important biological messenger that particularly induces vasodilatation. The fine control of blood flow is an essential mechanism for normal brain function. It is supposed to be realized by certain neurons that release bursts of NO.. The authors examine the advantages of selective microelectrodes (5–7 μm diameter) for the direct and in situ (see figure) electrochemical detection of NO. released by neurons into cerebellar slices.

    27. Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions (pages 188–199)

      Mark Saeys, Marie-Françoise Reyniers, Veronique Van Speybroeck, Michel Waroquier and Guy B. Marin

      Version of Record online: 2 DEC 2005 | DOI: 10.1002/cphc.200500206

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      The group contribution method for activation energies is applied to the abstraction of hydrogen from hydrocarbons (see picture). The validity of the method is extensively tested by comparing group contribution activation energies with ab initio CBS-QB3 values. The standard activation group additivity values are derived from a minimal set of 57 high-level ab initio activation energies.

    28. Enhanced Photocatalytic Activity of Zeolite-Encapsulated TiO2 Clusters by Complexation with Organic Additives and N-Doping (pages 200–205)

      Mercedes Alvaro, Esther Carbonell, Vicente Fornés and Hermenegildo García

      Version of Record online: 2 DEC 2005 | DOI: 10.1002/cphc.200500264

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      TiO2clusters inside zeolite Y (see picture) undergo a red shift of the absorption spectrum on addition of some organic molecular modifiers containing acidic OH groups that can strongly bind with titanol groups, TiOH, in the order: catechol>4-aminobenzoic acid>benzoic acid. Also N-doping of zeolite-encapsulated TiO2 clusters with urea leads to a dramatic red shift of the TiO2 absorption band, particularly under dehydrated conditions.

    29. First Hyperpolarizabilities of 1,3,5-Tricyanobenzene Derivatives: Origin of Larger β Values for the Octupoles than for the Dipoles (pages 206–212)

      Sang Hae Lee, Jo Ryoung Park, Mi-Yun Jeong, Hwan Myung Kim, Shaojun Li, Jongwon Song, Sihyun Ham, Seung-Joon Jeon and Bong Rae Cho

      Version of Record online: 2 DEC 2005 | DOI: 10.1002/cphc.200500274

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      Nonlinear optical chromophores: 1,3,5-Tricyano-2,4,6-tris(styryl)benzene derivatives and their triple-bond analogues (see figure) have been synthesized and shown to exhibit a large first hyperpolarizability, which is in the range: β(0)=252×10−30 to 394×10−30 esu. These β values are among the largest found in octupolar molecules and are significantly larger than those of the corresponding dipolar molecules.

    30. Sensitized Emission of Luminescent Lanthanide Complexes Based on 4-Naphthalen-1-yl-Benzoic Acid Derivatives by a Charge-Transfer Process (pages 213–221)

      Yong Hee Kim, Nam Seob Baek and Hwan Kyu Kim

      Version of Record online: 21 DEC 2005 | DOI: 10.1002/cphc.200500291

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      Charge transfer: An intensive luminescence of EuIII ions by photoexcitation of the luminescent ligand in EuIII-chelated complexes is observed only in polar solvents whereas no emission is observed in nonpolar solvents. It has been demonstrated for the first time that the energy transfer from the ligand to the lanthanide ion takes place through the charge-transfer state of the ligands in the EuIII-chelated complexes (see scheme).

    31. Spectroscopy and Femtosecond Dynamics of Type-II CdTe/CdSe Core–Shell Quantum Dots (pages 222–228)

      Pi-Tai Chou, Chun-Yen Chen, Chiu-Ting Cheng, Shih-Chieh Pu, Kun-Chan Wu, Yi-Ming Cheng, Chih-Wei Lai, Yi-Hsuan Chou and Hsin-Tien Chiu

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500307

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      Femtosecond dynamics of CdTe/CdSe type-II quantum dots are studied. The results indicate that the electron-separation rate decreases as the size of the cores increases (see picture) and the finite rate of charge separation is tentatively ascribed to the low electron–phonon coupling. The degree of control on the rate of electron transfer may be crucial in applications where rapid carrier separation, followed by charge transfer into a matrix or electrode, is important.

    32. Photoinduced Energy- and Electron-Transfer Processes in Dinuclear RuII–OsII, RuII–OsIII, and RuIII–OsII Trisbipyridine Complexes Containing a Shape-Persistent Macrocyclic Spacer (pages 229–239)

      Margherita Venturi, Filippo Marchioni, Belén Ferrer Ribera, Vincenzo Balzani, Dorina M. Opris and A. Dieter Schlüter

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500323

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      Rate constants of photoinduced processes: The synthesis and a detailed electrochemical and spectroscopic characterization of homo- and hetero-dinuclear ruthenium and osmium complexes containing a shape-persistent macrocyclic spacer 1 (see graphic), as well as a careful investigation of the energy- and electron-transfer processes taking place in the hetero-dinuclear systems, are reported. The obtained results are discussed in the context of current theoretical treatments.

    33. From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures (pages 240–244)

      Inmaculada García Cuesta, Sonia Coriani, Paolo Lazzeretti and Alfredo M. J. Sánchez de Merás

      Version of Record online: 30 NOV 2005 | DOI: 10.1002/cphc.200500327

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      One ring is not enough: A detailed, high-level ab initio study of a series of cyclopentadiene–(benzene)x–cyclopentadiene (x=0, 1, 2) molecules is presented. When x=0, 1, a localized structure is favored; but, for x=2, a delocalized structure is obtained (see figure).

    34. The Equilibrium Structure of Ferrocene (pages 245–249)

      Sonia Coriani, Arne Haaland, Trygve Helgaker and Poul Jørgensen

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500339

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      Ferrocene structure nailed down: Full geometry optimizations of eclipsed (equilibrium, see picture) and staggered ferrocene at the CCSD(T) level of theory are presented, providing important reference data for this prototypical organometallic species as well as valuable benchmark results for less accurate levels of theory. Existing experimental results are also reviewed and critically assessed.

    35. A Comparison of the Fluorescence Dynamics of Single Molecules of a Green Fluorescent Protein: One- versus Two-Photon Excitation (pages 250–260)

      Mircea Cotlet, Peter M. Goodwin, Geoffrey S. Waldo and James H. Werner

      Version of Record online: 14 DEC 2005 | DOI: 10.1002/cphc.200500247

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      The photophysics of green fluorescent proteins (GFP) are investigated using single-molecule detection under one- (OPE) and two- (TPE) photon excitation. Using OPE, two deprotonated (I and B) forms of the green fluorescent protein chromophore are identified whilst TPE creates a photoconverted (P) species that is bright enough to be observed at the single-molecule level (see scheme). A detailed study of the excitation-intensity dependence and pH dependence of the fluorescence dynamics of these proteins is reported.

    36. Single-Molecule Spectroscopy of Uniaxially Oriented Terrylene in Polyethylene (pages 261–265)

      Jacqueline Y. P. Butter, Brent R. Crenshaw, Christoph Weder and Bert Hecht

      Version of Record online: 19 DEC 2005 | DOI: 10.1002/cphc.200500409

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      Oriented terrylene molecules: The orientation of single terrylene dye molecules in a stretched film of linear low-density polyethylene was found to be uniaxial in the sample plane along the stretching direction. This was revealed by fluorescence scanning confocal microscopy, which showed fluorescence spots for excitation in the stretching direction (see picture), but no spots for excitation perpendicular to that direction (inset). At cryogenic temperatures the single terrylene molecules act as nearly ideal, rigidly fixed two-level quantum systems.

    37. Structure and Dynamics of Water Confined in Dimethyl Sulfoxide (pages 266–272)

      A. Wulf and Ralf Ludwig

      Version of Record online: 19 DEC 2005 | DOI: 10.1002/cphc.200500425

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      Structure and dynamics of H2O/D2O in dimethyl sulfoxide are investigated using NMR and infrared spectroscopy, as well as ab initio calculations (see figure). The results show two molecular configurations with differing hydrogen bonding and provide values for the hydrogen-bonding strength and rotational correlation time of water.

    38. Molecular Reaction Dynamics.By Raphael D. Levine. (pages 273–274)

      Oliver Kühn

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200500258

    39. You have free access to this content
      Preview: ChemPhysChem 1/2006 (page 278)

      Version of Record online: 11 JAN 2006 | DOI: 10.1002/cphc.200690002