Journal of Physical Organic Chemistry

Cover image for Vol. 25 Issue 3

March 2012

Volume 25, Issue 3

Pages i–iii, 181–270

  1. Issue Information

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

      Version of Record online: 28 FEB 2012 | DOI: 10.1002/poc.2936

  2. Early Excellence Profiles

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Review Commentaries
    5. Research Articles
  3. Review Commentaries

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Review Commentaries
    5. Research Articles
    1. The thermal C2–C6 (Schmittel)/ene cyclization of enyne–allenes – crossing the boundary between classical and nonstatistical kinetics (pages 182–197)

      Michael Schmittel, Chandrasekhar Vavilala and Mehmet Emin Cinar

      Version of Record online: 28 JUL 2011 | DOI: 10.1002/poc.1887

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      The thermal C2-C6/ene cyclization of enyne-allenes has become an exciting venue for both mechanistic and synthetic studies. Recent evidence has disclosed the C2-C6 cyclization to be a unique reaction heavily influenced by nonstatistical dynamic effects. Depending on the substituents at the enyne-allene one can readily identify transitions between classical and nonstatistical behavior on the basis of experimental data.

  4. Research Articles

    1. Top of page
    2. Issue Information
    3. Early Excellence Profiles
    4. Review Commentaries
    5. Research Articles
    1. Electronic transport between Au surface and scanning tunnelling microscope tip via a multipodal cyclodextrin host–metallo-guest supramolecular system (pages 198–206)

      Lasse E. P. Kyllönen, Viswanathan Chinuswamy, Davide Maffeo, Evangelos T. Kefalas, Johanna M. Haider, Zoe Pikramenou, Irene M. Mavridis, Konstantina Yannakopoulou and Nikos Glezos

      Version of Record online: 12 JUL 2011 | DOI: 10.1002/poc.1889

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      An elementary supramolecular conducting system, constructed using a novel (±)-thioctic acid-functionalized β-cyclodextrin host, deposited on a gold surface, and an iridium-bearing guest with biphenyl tails, was used to investigate remote electron communication between the flat Au surface and the Pt/Ir tip of an STM. I-V spectroscopic analysis of the tunnelling current through this supramolecular layer revealed the relation between the effective barrier height and tunnelling distance. A small increase of conductance is observed, compared to the layer without the guest.

    2. Concentration quenching effect of organic light-emitting devices using DCM1-doped tetraphenylgermole (pages 207–210)

      Young H. Park, Yongmin Kim, Honglae Sohn and Ki-Seok An

      Version of Record online: 10 JUL 2011 | DOI: 10.1002/poc.1893

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      The concentration quenching of a DCM1-doped HPAG tetraphenylgermole based light-emitting diode was investigated. Förster energy transfer between the HPAG host material and the DCM1 guest material is responsible for the strong red-emission behavior and the maximum luminance efficiency of the device was 6.64 cd/A at 11.0 mA/cm2.

    3. Optoelectronic property tailoring of conjugated heterocyclic azomethines – the effect of pyrrole, thiophene and furans (pages 211–221)

      Stéphane Dufresne and W. G. Skene

      Version of Record online: 19 JUL 2011 | DOI: 10.1002/poc.1894

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      Conjugated azomethines consisting of furans, thiophenes, pyrroles, benzene were prepared. The absorbance and fluorescence could be tailored contingent on the number of azomethines and the heterocycles. The fluorescence of the azomethines was quenched at room temperature, but was rived at 77 K. All the compounds exhibited irreversible oxidation as a result of the reactive radical cation undergoing anodic polymerization. This was confirmed by ESI-MS of an electropolymerized unsymmetric azomethine triad that showed homo- and hetero-coupled products.

    4. Density functional theory study of the bis-3-benzo-crown ethers and their complexes with alkali metal cations Na+, K+, Rb+ and Cs+ (pages 222–229)

      Yu Zhang, Xueye Wang, Benhua Luo and Yong Xia

      Version of Record online: 18 JUL 2011 | DOI: 10.1002/poc.1895

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      The binding interactions of bis-3-benzo-15-crown-5 ethers and bis-3-benzo-18-crown-6 ethers (neutral hosts) with a series of alkali metal cations Na+, K+, Rb+ and Cs+ (charged guests) have been investigated using density functional theory (DFT). Different optimized structures, binding energies and various thermodynamic parameters of free crown ethers and their metal cations complexes have been obtained based on B3LYP functional. The bis-3-benzocrown ethers are assumed sandwich like conformations, considering the binding energies to gauge the exact interactions with alkali cations.

    5. Theoretical study of the smiles rearrangement in the activation mechanism of proton pump inhibitors (pages 230–238)

      Jorge Reyes-González, Rosa María Gómez and Fernando Cortés-Guzmán

      Version of Record online: 19 JUL 2011 | DOI: 10.1002/poc.1896

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      This work describes the conformational behavior and the activation mechanism of prazoles from the more stable conformation to the sulphenic acid the active molecule which inhibites the proton pump.

    6. Kinetic investigation on carbamate formation from the reaction of carbon dioxide with amino acids in homogeneous aqueous solution (pages 239–247)

      Yuki Yamamoto, Jun-ya Hasegawa and Yoshikatsu Ito

      Version of Record online: 31 JUL 2011 | DOI: 10.1002/poc.1900

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      The kinetics of the title reaction in D2O was first investigated by means of nuclear magnetic resonance spectroscopy and some pieces of logical information were obtained concerning the mechanism of carbamate formation and decomposition.

    7. Investigation of cation–anion interaction in 1-(2-hydroxyethyl)-3-methylimidazolium-based ion pairs by density functional theory calculations and experiments (pages 248–257)

      Shiguo Zhang, Xiujuan Qi, Xiangyuan Ma, Liujin Lu, Qinghua Zhang and Youquan Deng

      Version of Record online: 25 JUL 2011 | DOI: 10.1002/poc.1901

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      Gas-phase structure, hydrogen bonding, and cation–anion interactions of a series of 1-(2-hydroxyethyl)-3-methylimidazolium ([HOEMIm]+)-based ionic liquids with various anions ([NTf2], [PF6], [ClO4], [BF4], [DCA], [NO3], [AC] and [Cl]) were investigated by DFT calculations combined with experiments including polarity and Kamlet–Taft Parameters, and 1HNMR analysis.

    8. Experimental and computational determination of Brønsted coefficients for equilibrium transfer of the O,O-dimethyl phosphorothioyl group between oxyanion nucleophiles (pages 258–266)

      David R. Edwards, Christopher I. Maxwell, Robert W. Harkness, Alexei A. Neverov, Nicholas J. Mosey and R. Stan Brown

      Version of Record online: 31 JUL 2011 | DOI: 10.1002/poc.1903

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      The βEq value for transfer of a (MeO)2P = S unit between oxyanions in H2O and MeOH is presented.

    9. The importance of the ortho effect in the solvolyses of 2,6-difluorobenzoyl chloride (pages 267–270)

      Kyoung-Ho Park and Dennis N. Kevill

      Version of Record online: 21 JUL 2011 | DOI: 10.1002/poc.1906

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      The solvolyses of 2,6-dichlorobenzoyl chloride proceed, rather slowly, by an ionization mechanism because of steric hindrance on the nucleophilic attack on the acyl carbon. In contrast, 2,6-difluorobenzoyl chloride, with smaller ortho substituents, solvolyses by an addition–elimination pathway in most solvents and only in fluoroalcohol-rich solvents is ionization observed. An extended (two-term) Grunwald–Winstein treatment of the solvolyses is reported.

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