ChemPhysChem

Cover image for Vol. 13 Issue 2

February 2012

Volume 13, Issue 2

Pages 365–607

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Review
    8. Minireviews
    9. Communications
    10. Articles
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    1. Cover Picture: Supercapacitors Based on c-Type Cytochromes Using Conductive Nanostructured Networks of Living Bacteria (ChemPhysChem 2/2012) (page 365)

      Dr. Nikhil S. Malvankar, Dr. Tünde Mester, Prof. Mark T. Tuominen and Prof. Derek R. Lovley

      Version of Record online: 27 JAN 2012 | DOI: 10.1002/cphc.201290005

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      The cover picture shows a biological supercapacitor developed from the redox reactions of c-type cytochromes embedded in biofilms of a common soil microorganism Geobacter sulfurreducens. On p. 463 N. S. Malvankar et al. report this first demonstration of a living, self-renewing supercapacitor using a combination of in situ electrochemistry, protein engineering and denaturing, as well as capacitance modeling. The superior electrochemical performance of the biofilm supercapacitor is due to its high abundance of cytochromes, providing large electron storage capacity, its network of protein nanowires with metallic-like conductivity, and its porous architecture with hydrous nature that maintains electroneutrality, offering prospects for future low-cost and environmentally sustainable energy storage devices.

  2. Inside Cover

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Review
    8. Minireviews
    9. Communications
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    1. Inside Cover: Acetylene Adsorption on CPO-27-M Metal–Organic Frameworks (M=Fe, Co and Ni) (ChemPhysChem 2/2012) (page 366)

      Dr. Sachin M. Chavan, Greig C. Shearer, Eric Bloch and Prof. Silvia Bordiga

      Version of Record online: 27 JAN 2012 | DOI: 10.1002/cphc.201290006

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      The adsorption of acetylene on CPO-27-M (M[DOUBLE BOND]Fe, Co and Ni) frameworks is studied by FTIR and UV/Vis spectroscopy, as well as calorimetric isotherm measurements, as shown on p. 445 by S. M. Chavan et al. M[BOND]O pairs act as the adsorption sites in these materials and the Ni analogue is the strongest acetylene adsorbent of the series.

  3. Graphical Abstract

    1. Top of page
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    4. Graphical Abstract
    5. Corrigendum
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    7. Review
    8. Minireviews
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  4. Corrigendum

    1. Top of page
    2. Cover Picture
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    4. Graphical Abstract
    5. Corrigendum
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    8. Minireviews
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      Corrigendum: Non-Spherical Ion Dynamics and Rotational Diffusion for Imidazolium Based Ionic Liquids (page 376)

      Dr. Gordon W. Driver and Dr. Petri Ingman

      Version of Record online: 27 JAN 2012 | DOI: 10.1002/cphc.201100934

      This article corrects:

      Non-Spherical Ion Dynamics and Rotational Diffusion for Imidazolium Based Ionic Liquids

      Vol. 12, Issue 4, 757–760, Version of Record online: 2 FEB 2011

  5. News

    1. Top of page
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    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
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  6. Review

    1. Top of page
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    1. Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems (pages 386–425)

      Carolin König and Prof. Dr. Johannes Neugebauer

      Version of Record online: 7 NOV 2011 | DOI: 10.1002/cphc.201100408

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      Light on photosynthesis: Theoretical studies relevant to the excited-state processes in the early stages of photosynthesis, such as absorption, light harvesting, photoprotection, and energy transfer, are reviewed (see picture). Methodological aspects of excited-state electronic-structure methods and studies on (bacterio)chlorophylls and carotenoids are discussed. The concepts of exciton coupling and excitation-energy transfer are addressed.

  7. Minireviews

    1. Top of page
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    1. Optical Resonator Biosensors: Molecular Diagnostic and Nanoparticle Detection on an Integrated Platform (pages 427–436)

      Martin Baaske and Frank Vollmer

      Version of Record online: 30 DEC 2011 | DOI: 10.1002/cphc.201100757

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      How tintinnabulary! Optical resonator biosensors are emerging as one of the most sensitive microsystem biodetection technology that does not require amplification or labeling of the analyte (see graphic). This minireview provides a scholarly introduction to this research area and reviews current advances in molecular diagnostics and nanoparticle detection.

    2. High-Resolution Scanning Transmission Electron Microscopy (HRSTEM) Techniques: High-Resolution Imaging and Spectroscopy Side by Side (pages 437–443)

      Dr. Daniel. G. Stroppa, Dr. Luiz F. Zagonel, Dr. Luciano A. Montoro, Prof. Edson R. Leite and Dr. Antonio J. Ramirez

      Version of Record online: 13 JAN 2012 | DOI: 10.1002/cphc.201100729

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      Probing atoms: An overview of high-resolution scanning transmission electron microscopy (HRSTEM) techniques is given (see picture). Current advances suggest that HRSTEM-related techniques are fundamental tools for comprehensive assessment of properties at the atomic scale.

  8. Communications

    1. Top of page
    2. Cover Picture
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    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Review
    8. Minireviews
    9. Communications
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    1. Acetylene Adsorption on CPO-27-M Metal–Organic Frameworks (M=Fe, Co and Ni) (pages 445–448)

      Dr. Sachin M. Chavan, Greig C. Shearer, Eric Bloch and Prof. Silvia Bordiga

      Version of Record online: 11 JAN 2012 | DOI: 10.1002/cphc.201100950

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      MOFs as acetylene adsorbents: The adsorption of acetylene on the isostructural metal–organic frameworks CPO-27-M (where M=Fe, Co and Ni) is studied by FTIR, UV/Vis spectroscopy, and calorimetric isotherm measurements. The results show that M–O pairs act as the adsorption sites in these materials and that the Ni analogue is the strongest acetylene adsorbent of the series.

    2. Large Gadolinium Nitride Cluster Encapsulated inside a Non-IPR Carbon Cage: A Theoretical Characterization on Gd3N@C78 (pages 449–452)

      Tao Yang, Prof. Dr. Xiang Zhao, Le-Sheng Li, Jia-Jia Zheng and Wei-Yin Gao

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100767

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      Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd3N@C2(22010)[BOND]C78, not only possesses a high kinetic stability but also a high thermodynamic stability. Further investigations on the electronic structure, properties and IR vibrational frequencies expose the important covalent interaction between the metal cluster and the carbon cage.

    3. Mechanism of Action of Cyclic Oligosquaramides on DPPC Phospholipid Monolayers (pages 453–458)

      Dr. Juan J. Giner-Casares, Janos Keller, Dr. Carmen Rotger, Prof. Dr. Antoni Costa and Prof. Dr. Gerald Brezesinski

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100666

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      New moiety for drug design: The chemical group squaramide shows promising results in medicinal chemistry. The mechanism of action of cyclic oligosquaramides at biological membranes is revealed by a monolayer study. The biological activity is related to the hydrophobicity of the new squaramide-derivative drugs.

    4. Cycloaddition Functionalization of Cleaved Microstructures (pages 459–462)

      Dr. Emanuela Carleschi, Dr. Elena Magnano, Dr. Mauro Melli and Dr. Marco Lazzarino

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100570

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      Where you want it, when you want it: When cleaved in vacuum, a semiconductor exposes a highly reactive surface that can be exploited to obtain well controlled chemical bonds. Now, using sacrificial microstructures and a 2+2 cycloaddition process, organic molecules are covalently bound to a silicon pre-patterned surface in liquid environment with accurate spatial control (see picture).

  9. Articles

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Review
    8. Minireviews
    9. Communications
    10. Articles
    11. Preview
    1. Supercapacitors Based on c-Type Cytochromes Using Conductive Nanostructured Networks of Living Bacteria (pages 463–468)

      Dr. Nikhil S. Malvankar, Dr. Tünde Mester, Prof. Mark T. Tuominen and Prof. Derek R. Lovley

      Version of Record online: 17 JAN 2012 | DOI: 10.1002/cphc.201100865

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      Living supercapacitors: The capacitance of an electrode-based device can be enhanced 100-fold using the redox chemistry of c-type cytochromes naturally embedded in an electrically conductive network of living bacteria (see picture). This study demonstrates the unique survival strategy by metal-respiring bacteria when electron acceptors are temporarily unavailable and suggests a novel method for supercapacitive energy storage using self-renewing microbes.

    2. Ionization of Methane Clusters in Helium Nanodroplets (pages 469–476)

      Christian Leidlmair, Peter Bartl, Dr. Harald Schöbel, Dr. Stephan Denifl, Dr. Shengfu Yang, Prof. Andrew M. Ellis and Prof. Paul Scheier

      Version of Record online: 8 DEC 2011 | DOI: 10.1002/cphc.201100880

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      Ultracold chemistry in helium droplets: The electron ionization of helium droplets doped with methane clusters is investigated for the first time using high-resolution mass spectrometry (see picture). The mass spectra show clear evidence for magic numbers, which are broadly consistent with icosahedral shell closings.

    3. Transient Grating Studies of Femtosecond Processes in Ultra-Thin Layers of PTCDA (pages 477–481)

      Khadga Karki, Gesa Helms, Mahesh Namboodiri, Prof. Dr. Veit Wagner, Prof. Dr. Jürgen Fritz and Prof. Dr. Arnulf Materny

      Version of Record online: 20 DEC 2011 | DOI: 10.1002/cphc.201100854

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      Dynamic gratings: A transient grating created by the interference of laser pulses (see picture) is shown to be of use to study ultrafast processes in sub-nanometer films under ambient conditions. The technique is sensitive enough to investigate the dynamics in systems, where only 20 % of the surface is covered by nanocrystals.

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      Non-Linear Signal Detection Improvement by Radiation Damping in Single-Pulse NMR Spectra (pages 482–487)

      Dr. Judith Schlagnitweit, Dr. Steven W. Morgan, Dr. Martin Nausner, Prof. Norbert Müller and Prof. Hervé Desvaux

      Version of Record online: 20 JAN 2012 | DOI: 10.1002/cphc.201100724

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      Positive feedback: The precessing magnetizations of the two species Ma and Mb can influence each other through the feedback field of the detection circuit (radiation damping field, see picture). The resulting spectra exhibit surprising line shapes, such as the appearance of a hole, allowing detection of hidden tiny signals.

    5. Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF (pages 488–495)

      Dr. Miroslav Rubeš, Lukáš Grajciar, Dr. Ota Bludský, Andrew D. Wiersum, Dr. Philip L. Llewellyn and Prof. Petr Nachtigall

      Version of Record online: 13 DEC 2011 | DOI: 10.1002/cphc.201100602

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      In the frame: The adsorption enthalpy of CO in metal–organic framework CuBTC material is investigated. The reliability of various methods for the description of CO interaction with the Cu2+ site in CuBTC is discussed based on experimental results and accurate coupled-cluster calculations of the paddle wheel (see picture).

    6. Intermolecular Weak Interactions in HTeXH Dimers (X=O, S, Se, Te): Hydrogen Bonds, Chalcogen–Chalcogen Contacts and Chiral Discrimination (pages 496–503)

      Dr. Goar Sánchez-Sanz, Dr. Cristina Trujillo, Prof. Ibon Alkorta and Prof. José Elguero

      Version of Record online: 17 JAN 2012 | DOI: 10.1002/cphc.201100830

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      Stronger than you think: A theoretical study of the HTeXH (X=O, S, Se and Te) monomers and homodimers is carried out by means of MP2 computational methods. Hydrogen bonds and chalcogen–chalcogen interactions are characterized and their influence analyzed concerning the stability and chiral discrimination of the dimers (see picture).

    7. Spontaneous Ionization of N-Alkylphenothiazine Molecules Adsorbed in Channel-Type Zeolites: Effects of Alkyl Chain Length and Confinement on Electron Transfer (pages 504–513)

      Dr. Sonia Carré, Dr. Florence Luchez, Prof. Alain Moissette, Dr. Olivier Poizat and Dr. Isabelle Batonneau-Gener

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100802

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      The long and short of it: Spontaneous ionization of N-alkylphenothiazines (alkyl-PTZ) is observed upon sorption on three channel-type acid zeolites (ferrierite, MFI, and mordenite; see picture). Diffuse reflectance UV–visible absorption and Raman scattering data reveal the major role of the confinement effect in the redox behavior and demonstrate the flexibility of the alkyl chain.

    8. Ionic Conductivity of Pure Water in Charged Porous Matrix (pages 514–519)

      Dr. Qiang Wang, Prof. Chuan-Sin Cha, Prof. Juntao Lu and Prof. Lin Zhuang

      Version of Record online: 19 DEC 2011 | DOI: 10.1002/cphc.201100784

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      Surprisingly conductive: Pure water in charged porous matrices is found to be moderately conductive. Experiments (circles) and calculations (solid line) show that this effect is caused by the electric double layer established at the solid/water interfaces, and that the ionic conductivity of water κw can reach the order of 10−3 S cm−1 (see picture). This finding may help to understand and optimize the electrode processes in electrochemical devices such as polymer electrolyte membrane fuel cells.

    9. Mode Change in the Self-Motion of a Benzoquinone Disk Coupled with a NADPH System (pages 520–524)

      Prof. Satoshi Nakata, Yui Matsuda, Dr. Yumihiko S. Ikura, Akira Takeda and Prof. Shunsuke Izumi

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100773

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      Merry-go-round: A benzoquinone (BQ) disk undergoes self-motion when coupled with an enzyme and redox reaction (see picture). The driving force is BQ, therefore the features of motion are determined by the reaction between BQ and HQ.

    10. Influence of 2′-Deoxy Sugar Moiety on Excited-State Protonation Equilibrium of Adenine and Adenosine with Acridine inside SDS Micelles: A Time-Resolved Study with Quantum Chemical Calculations (pages 525–534)

      Manas Kumar Sarangi, Prof. Dhananjay Bhattacharyya and Prof. Samita Basu

      Version of Record online: 13 JAN 2012 | DOI: 10.1002/cphc.201100763

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      Pass the sugar: The protonation dynamics of adenine (Ade) and its nucleoside 2′-deoxyadenosine (d-Ade) are investigated by monitoring the deprotonation kinetics of acridine (Acr) in micelles. Quenching of the fluorescence of AcrH+* is observed after addition of Ade and d-Ade with a concomitant increment in Acr* (see picture). Excited-state proton-transfer (ESPT) takes place from AcrH+* to the bases, but is hindered by a 2′-deoxy sugar unit.

    11. The Influence of Silver Nanostructures Formed in situ in Silica Sol–Gel Derived Films on the Rate of Förster Resonance Energy Transfer (pages 535–541)

      Dr. A. Sheila Holmes-Smith, Gary R. McDowell, Marion Toury, Dr. David McLoskey and Dr. Graham Hungerford

      Version of Record online: 30 DEC 2011 | DOI: 10.1002/cphc.201100734

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      Seeing further: Metal-enhanced resonance energy transfer is presented for a model sensing film where silver nanoparticles can be formed in situ to increase the range of the energy-transfer process.

    12. Electrochemical “Signal-On” Reporter for Amyloid Aggregates (pages 542–548)

      Samaneh Beheshti, Dr. Sanela Martić and Prof. Heinz-Bernhard Kraatz

      Version of Record online: 8 DEC 2011 | DOI: 10.1002/cphc.201100728

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      Anti-fibril: Ferrocene peptide conjugates bearing a podant (Lys)-Leu-Val-Phe-Phe motif strongly affect Amyloid beta peptide (Aβ12–28) fibrillization, which is modulated by simple structural modifications of the C-terminal residues of the bioorganometallic probe. Interactions were followed electrochemically giving a “signal-on” response only for Fc-peptides that interact strongly with the Aβ films and affect Aβ aggregation in solution (see picture).

    13. Nanostructure-Driven Analyte–Interface Electron Transduction: A General Approach to Sensor and Microreactor Design (pages 549–561)

      Prof. James L. Gole, Eddie C. Goude and William Laminack

      Version of Record online: 30 DEC 2011 | DOI: 10.1002/cphc.201100712

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      Semiconductor interfaces: The nanostructure-directed dynamics of acid/base interactions and the balance between physisorption and chemisorption on an extrinsic semiconductor interface is evaluated for n- and p-type semiconductors. Their responses to NO2, NO, and NH3 (see picture) correlate with the temperature dependence of the extrinsic semiconductor, the population of the donor or acceptor levels, and the inherent mobilities of electrons.

    14. On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions (pages 562–569)

      Dr. Heiko Jacobsen and Prof. Dr. Luigi Cavallo

      Version of Record online: 23 DEC 2011 | DOI: 10.1002/cphc.201100705

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      Ne quid nimis: Describing chemical reactions in solution by computational techniques developed for gas-phase scenarios might produce erroneous results (see histogram).

    15. A DFT Study of the Interaction between Microhydrated Anions and Naphthalendiimides (pages 570–577)

      Alba Campo-Cacharrón, Prof. Enrique M. Cabaleiro-Lago and Prof. Jesús Rodríguez-Otero

      Version of Record online: 12 DEC 2011 | DOI: 10.1002/cphc.201100678

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      Water power: DFT calculations show that naphthalendiimides establish strong anion⋅⋅⋅π interactions in the gas phase (see picture). The presence of a small number of water molecules significantly alters the anion⋅⋅⋅π interaction, thereby suggesting its crucial role in overcoming dehydration costs.

    16. Chiral Assemblies of Achiral Rigid-Flexible Molecules at the Air/Water Interface Induced by Silver(I) Coordination (pages 578–582)

      Dr. Libin Liu , Prof. Tianduo Li and Prof. Myongsoo Lee

      Version of Record online: 21 DEC 2011 | DOI: 10.1002/cphc.201100675

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      Chiral films are obtained from achiral rigid–flexible molecules (see picture) on pure water subphase due to H-bonding and steric constraints of the rigid segments. On an aqueous AgNO3-containing subphase the molecules can coordinate with AgI ions, forming macroscopic chiral films. This work gives important clues to the design and fabrication of chiral molecular assemblies from achiral molecules.

    17. Structures, Energetics and Reaction Mechanisms of Nitrous Oxide on Transition-Metal-Doped and -Undoped Single-Wall Carbon Nanotubes (pages 583–587)

      Panvika Pannopard, Dr. Pipat Khongpracha, Dr. Chompunuch Warakulwit, Dr. Supawadee Namuangruk, Prof. Dr. Michael Probst and Prof. Dr. Jumras Limtrakul

      Version of Record online: 12 JAN 2012 | DOI: 10.1002/cphc.201100662

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      The decomposition of N2O on stable composite catalysts of Sc-, Ti- and V-doped (5,5)SWCNTs (see picture) is investigated by periodic DFT calculations and is compared with the same process on pristine (5,5)SWCNTs.

    18. Structures and Fragmentation of [Cu(Uracil-H)(Uracil)]+ in the Gas Phase (pages 588–596)

      Osama Y. Ali and Dr. Travis D. Fridgen

      Version of Record online: 19 DEC 2011 | DOI: 10.1002/cphc.201100661

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      Show me your fragments: Complexes of copper (II) ions and uracil were studied using tandem mass spectrometry including extensive isotopic labeling as well as theoretical calculations that allowed for a detailed fragmentation scheme for the [Cu(Ura-H)(Ura)]+ ion, beginning with the lowest energy structure.

    19. Comparative Study of the Semiconducting Properties of Benzothiadiazole and Benzobis(thiadiazole) Derivatives Using Computational Techniques (pages 597–605)

      Anup Thomas and Dr. Kotamarthi Bhanuprakash

      Version of Record online: 11 JAN 2012 | DOI: 10.1002/cphc.201100565

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      Legacy: Electronegative/geometric perturbation of a biradical leads to a molecule with inherited biradicaloid character (see picture). This gives rise to a small HOMO–LUMO gap, a low-lying LUMO and small reorganization energies.

  10. Preview

    1. Top of page
    2. Cover Picture
    3. Inside Cover
    4. Graphical Abstract
    5. Corrigendum
    6. News
    7. Review
    8. Minireviews
    9. Communications
    10. Articles
    11. Preview
    1. You have free access to this content
      Preview: ChemPhysChem 3/2012 (page 607)

      Version of Record online: 27 JAN 2012 | DOI: 10.1002/cphc.201290009

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