Journal of Physical Organic Chemistry

Cover image for Vol. 26 Issue 9

Special Issue: ISRIUM 2012

September 2013

Volume 26, Issue 9

Pages i–iii, 697–763

Issue edited by: Igor Alabugin, Chris Cramer, Rik Tykwinski

  1. Issue Information

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Primer
    5. Research Articles
    6. Mini Review
    7. Research Articles
    1. Issue Information (pages i–iii)

      Article first published online: 15 AUG 2013 | DOI: 10.1002/poc.3041

  2. Early Excellence Profiles

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Primer
    5. Research Articles
    6. Mini Review
    7. Research Articles
  3. Primer

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Primer
    5. Research Articles
    6. Mini Review
    7. Research Articles
    1. Editorial (page 698)

      Igor Alabugin

      Article first published online: 15 AUG 2013 | DOI: 10.1002/poc.3173

  4. Research Articles

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Primer
    5. Research Articles
    6. Mini Review
    7. Research Articles
    1. The 3,5-dinitroanilide anion: a singlet anilide anion with evidence for a thermally accessible triplet state (pages 699–706)

      Raffaele R. Perrotta and Daniel E. Falvey

      Article first published online: 30 MAY 2013 | DOI: 10.1002/poc.3118

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      DFT calculations along with UV-vis and NMR spectroscopy show that the 3,5-dinitroanilide anion is a ground state singlet with a low energy triplet state.

    2. Does the 2,6-didehydropyridinium cation exist? (pages 707–714)

      Bartłomiej J. Jankiewicz, Nelson R. Vinueza, Lindsey M. Kirkpatrick, Vanessa A. Gallardo, Guannan Li, John J. Nash and Hilkka I. Kenttämaa

      Article first published online: 5 JUN 2013 | DOI: 10.1002/poc.3120

      Thumbnail image of graphical abstract

      Experimental and computational studies indicate the formation of both singlet and triplet 2,6-didehydropyridinium cations with different reactivities.

    3. Preferential cross-coupling of naphthol derivatives mediated by copper(II) (pages 715–723)

      Simona Koščová, Jana Roithová and Jana Hodačová

      Article first published online: 14 APR 2013 | DOI: 10.1002/poc.3086

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      Copper(II)-mediated oxidative coupling of the naphthols 1 and 2 in the presence of the diamine ligand TMEDA yields preferentially the cross-coupled product. Properties of copper complexes of the reactant molecules and the effect on the TMEDA ligand on the complexes are discussed based on mass-spectrometric experiments and exploratory DFT calculations.

    4. The nature of Cu–C bond and copper oxidation state in chloroorganocuprates [CuClnCH3]2−n (pages 724–729)

      Elena N. Golubeva, Ekaterina M. Zubanova and Georgii M. Zhidomirov

      Article first published online: 12 FEB 2013 | DOI: 10.1002/poc.3093

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      It was shown according to DFT calculations and following NBO analysis of electronic structure that chloorganocuprates with general formula [CuClnCH3]2–n (n=0–4) with covalent copper-carbon bond could exist and their formation occurs via oxidation of copper. The analysis of PES of the system CuCl42–CH3* evidences the possibility of spontaneous exothermic copper ion reduction with formation of halohydrocarbon by chlorine atom detachment from CuCl42–.

    5. Anionic derivatives of altan-corannulene (pages 730–736)

      Guglielmo Monaco and Riccardo Zanasi

      Article first published online: 7 MAY 2013 | DOI: 10.1002/poc.3117

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      Altan–corannulene was designed to hold a strong paratropic current. Computations of excitation energies, magnetizabilities, and current strengths for its dianion, tetraanion, and hexaanion show different numbers of counter-rotating currents. The hexaanion in the figure has a diatropic/paratropic/diatropic pattern, the ‘mirror-image’ of that of the neutral species. Magnetizability and excitation energy suggest that the hexaanion should be an aromatic molecule. Interpretation of the current density patterns within the ipsocentric approach, as well as comparison with fullerene cages, is reported.

    6. CIDNP as a tool for rapid rearrangements: New insights into cyclobutanoid 4-center/3-electron radical cations (pages 737–741)

      Dmytro Neshchadin and Georg Gescheidt

      Article first published online: 11 JUL 2013 | DOI: 10.1002/poc.3153

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      Chemically Induced Dynamic nuclear Polarization allows distinguishing between two short-lived radical species with different symmetry.

  5. Mini Review

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Primer
    5. Research Articles
    6. Mini Review
    7. Research Articles
    1. You have free access to this content
      Carbon-rich nanostructures: the conversion of acetylenes into materials (pages 742–749)

      Erin T. Chernick and Rik R. Tykwinski

      Article first published online: 5 AUG 2013 | DOI: 10.1002/poc.3160

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      The carbon–carbon triple bond is a high-energy precursor that serves as a unique starting point for the directed synthesis of carbon-based nanomaterials that are important for applications in materials science. This contribution will highlight several recent examples that use acetylenes (or polyynes) as building blocks in templated synthetic transformations to form carbon-based nanomaterials.

  6. Research Articles

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Primer
    5. Research Articles
    6. Mini Review
    7. Research Articles
    1. Hydrogen shifts and benzene ring contractions in phenylenes (pages 750–754)

      Michael B. Pastor, Ariel J. Kuhn, Phuong T. Nguyen, Mitchell V. Santander, Claire Castro and William L. Karney

      Article first published online: 27 MAY 2013 | DOI: 10.1002/poc.3126

      Thumbnail image of graphical abstract

      Density functional theory and CCSD(T) calculations suggest that benzene ring contractions in biphenylene and angular [3]phenylene occur via carbene mechanisms, with barriers that are relatively insensitive to specific pathways.

    2. 150 years later: a look at Loschmidt's contributions to organic chemistry (pages 755–763)

      Heinz D. Roth

      Article first published online: 13 FEB 2013 | DOI: 10.1002/poc.3089

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      Loschmidt's structures of 1861 portrayed organic molecules in a visually appealing way, but they do not support several claims of his modern-day champions. It is unlikely that he considered benzene a planar cyclic array of six carbon atoms; he did not explain positional isomerism of benzene derivatives or geometric isomerism of alkenes. He may have been the first to consider “cyclic” three-atom arrays, such as trimethylene and dinitrogen oxide.

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