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ChemistryOpen

Cover image for Vol. 2 Issue 3

June 2013

Volume 2, Issue 3

Pages 77–124

  1. Cover Picture

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    3. Cover Profile
    4. Graphical Abstract
    5. Masthead
    6. News
    7. Communication
    8. Full Papers
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      Cover Picture: Nonlinear d10-ML2 Transition-Metal Complexes (ChemistryOpen 3/2013) (page 77)

      Lando P. Wolters and Prof. Dr. F. Matthias Bickelhaupt

      Article first published online: 20 JUN 2013 | DOI: 10.1002/open.201390010

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      The cover picture illustrates the authors' quantum chemical finding that π electrons can significantly bend otherwise linear d10-ML2 complexes through backbonding. The foreground features a typical series of linear and nonlinear computed equilibrium geometries, while, in the background, one discerns quantitative numerical output of the bonding and energy decomposition analyses (EDA). The interpretation of the numerical data in terms of Kohn–Sham molecular orbital (MO) theory constitutes a predictive bonding model that explains the effects. The essence of this model has been sketched on paper during a brainstorming session (see the blue, hand-drawn orbital diagrams). It reveals that the second π-accepting ligand is, in a sense, hunting for “fresh” (not yet stabilized) dπ electrons. The insights obtained in this work are relevant not only for structural coordination chemistry but are envisaged to lead to applications in rational catalyst design. For more details, see the Full Paper by F. Matthias Bickelhaupt et al., on p. 106 ff.

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      Nonlinear d10-ML2 Transition-Metal Complexes (page 78)

      Lando P. Wolters and Prof. Dr. F. Matthias Bickelhaupt

      Article first published online: 20 JUN 2013 | DOI: 10.1002/open.201300026

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      “Being able to compute what molecules do is nice. But a more fundamental understanding of why this is so—for example, why they adopt the geometry they have or why they possess a particular reactivity—constitutes the true challenge and the ultimate objective of my profession.” More about the story behing the cover research can be found on p. 106.

  3. Graphical Abstract

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      Graphical Abstract: ChemistryOpen 3/2013 (pages 79–82)

      Article first published online: 20 JUN 2013 | DOI: 10.1002/open.201390011

  4. Masthead

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      Masthead: ChemistryOpen 3/2013 (page 80)

      Article first published online: 20 JUN 2013 | DOI: 10.1002/open.201390012

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      Masthead: ChemistryOpen 3/2013 (page 83)

      Article first published online: 20 JUN 2013 | DOI: 10.1002/open.201390013

  5. News

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      Spotlights on our sister journals: ChemistryOpen 3/2013 (pages 84–87)

      Article first published online: 20 JUN 2013 | DOI: 10.1002/open.201390014

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      Synthesis and Characterization of Fe10BO3/Fe3O4/SiO2 and GdFeO3/Fe3O4/SiO2: Nanocomposites of Biofunctional Materials (pages 88–92)

      Prof. Shanmin Gao, Xin Liu, Prof. Tao Xu, Xuehua Ma, Prof. Zheyu Shen, Prof. Aiguo Wu, Dr. Yinghuai Zhu and Prof. Narayan S. Hosmane

      Article first published online: 13 MAY 2013 | DOI: 10.1002/open.201300007

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      The sum of its parts: Nanocomposites of Fe10BO3/Fe3O4/SiO2 and GdFeO3/Fe3O4/SiO2, synthesized by a gel combustion technique using citric acid as fuel and chelation, exhibited strong magnetic properties indicating that they might have potential applications in diagnostic analysis of cancer through use in neutron capture therapy.

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      Signal Amplification Strategy Based on TiO2-Nanotube Layers and Nanobeads Carrying Quantum Dots for Electrochemiluminescent Immunosensors (pages 93–98)

      Prof. Zhi-Da Gao, Qian-Lan Zhuang, Prof. Yan-Yan Song, Kiyoung Lee and Patrik Schmuki

      Article first published online: 12 APR 2013 | DOI: 10.1002/open.201300003

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      Glowing sandwich! Self-organized TiO2-nanotube layers can be used for immunoassay-type sensing. TiO2 nanoparticles coated with CdTe quantum dots are used as signal amplification elements. We show that this, in combination with the advantages of a TiO2-nanotube electrode, leads to an outstanding detection limit in electrochemiluminescent techniques.

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      Incorporation of Bulky and Cationic Cyclam-Triazole Moieties into Marimastat Can Generate Potent MMP Inhibitory Activity without Inducing Cytotoxicity (pages 99–105)

      Mingfeng Yu, Dr. Ngee H. Lim, Samantha Ellis, Prof. Hideaki Nagase, Prof. James A. Triccas, Dr. Peter J. Rutledge and Dr. Matthew H. Todd

      Article first published online: 12 JUN 2013 | DOI: 10.1002/open.201300014

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      Choices, choices: A conjugate of cyclam and the matrix metalloproteinase (MMP) inhibitor marimastat was synthesized to give a compound with two potential zinc-binding groups (ZBGs). The first equivalent of Cu(II) or Zn(II) was chelated by the cyclam-triazole moiety rather than the hydroxamic acid. Both the conjugate and its metal complexes exhibited potent and selective MMP inhibitory activity, and displayed no cytotoxicity, suggesting future applications in the imaging of MMP activity.

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      Nonlinear d10-ML2 Transition-Metal Complexes (pages 106–114)

      Lando P. Wolters and Prof. Dr. F. Matthias Bickelhaupt

      Article first published online: 6 MAY 2013 | DOI: 10.1002/open.201300009

      Thumbnail image of graphical abstract

      π Electrons can do that! They can bend the otherwise linear d10-ML2 complexes through backbonding. Bonding analyses reveal that the second π-accepting ligand is, in a sense, hunting for “fresh” (not yet stabilized) dπ electrons. The magnitude of the effect depends on the nature of both metal and ligand; L[BOND]M[BOND]L angles adopt values as small as 128.6°.

    4. You have full text access to this OnlineOpen article
      Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts (pages 115–124)

      Marc Steinmetz and Stefan Grimme

      Article first published online: 3 JUN 2013 | DOI: 10.1002/open.201300012

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      Catch 23: An extensive benchmark for evaluating modern density functionals in transition-metal-catalyzed bond-activation reactions is presented. The study focuses on the class of sophisticated double-hybrid functionals and finds dispersion-corrected PWPB95 and PBE0 as the most robust and well-performing methods.

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