Journal of Physical Organic Chemistry

Cover image for Vol. 30 Issue 9

Editor-in-Chief: Luis Echegoyen

Impact Factor: 1.336

ISI Journal Citation Reports © Ranking: 2016: 38/59 (Chemistry Organic); 109/145 (Chemistry Physical)

Online ISSN: 1099-1395

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JPOC Award for Early Excellence

Dr. Felix Fischer

Congratulations to the 2017 Award winner: Dr. Felix Fischer

Our research focuses on the rational design, deterministic assembly, and detailed investigation of the physical phenomena emerging from quantum confinement effects in graphene nanomaterials. We pursue a highly integrated multidisciplinary program, founded on synthetic bottom-up approaches toward functional materials with precisely defined structure. We control their assembly into hierarchically ordered architectures, and evaluate inherent physical properties using modern scanning probe techniques across multiple length, time, and energy scales. The technological advancements enabled through our research have sparked the development of low-energy high-performance computing architectures, the next generation of energy conversion nanocatalysts and storage systems, and have established surface mediated chemical transformations as competent synthetic methodologies for target-directed organic synthesis.

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Recently Published Articles

  1. Structures and thermochemistry of methyl ethyl sulfide and its hydroperoxides: HOOCH2SCH2CH3, CH3SCH(OOH)CH3, CH3SCH2CH2OOH, and radicals

    Guanghui Song and Joseph W. Bozzelli

    Version of Record online: 18 AUG 2017 | DOI: 10.1002/poc.3751

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    HOOCH2SCH2CH3 bond dissociation energies (kcal/mol). Structural parameters, internal rotor potentials, bond dissociation energies, and thermochemical properties (ΔHfo, So, and Cp(T)) of CH3SCH2CH3, CH2(OOH)SCH2CH3, CH3SCH(OOH)CH3, CH3SCH2CH2OOH, and their radicals formed via loss of a hydrogen atom are investigated using B3LYP density functional theory and composite CBS-QB3 methods. Isodesmic reactions were used to determine ΔfHo values, and contributions for So298 and Cp(T) were calculated using the rigid rotor harmonic oscillator approximation. Group additivity values were developed for estimating properties of structurally similar and larger sulfur-containing peroxides.

  2. Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone

    Dapeng Yang, Jingyuan Wu, Hao Dong, Min Jia and Xiaoyan Song

    Version of Record online: 14 AUG 2017 | DOI: 10.1002/poc.3756

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    • 1.
      The reinforced intramolecular hydrogen bond O3–H4•••N5 of 9-10-HBQ in the S1 state facilitates the first ESIPT reaction.
    • 2.
      The first ESIPT is a nonbarrier process, which provides the impetus for the second ESIPT reaction.
    • 3.
      The stepwise excited-state double proton transfer mechanism could be confirmed, based on which the previous experimental results can be successfully explained.
  3. Synthesis, characterization, and biological activity of Schiff bases metal complexes

    Wail Al Zoubi, Abbas Ali Salih Al-Hamdani, Susan Duraid Ahmed and Young Gun Ko

    Version of Record online: 14 AUG 2017 | DOI: 10.1002/poc.3752

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    A new Schiff base was prepared from 1-{[2-(1H-indol-3-yl)-ethylimino]methyl}-naphthalen-2-ol and dicyclohexyl amine. Monomeric complexes [M(L)n(H2O)2Cl2] with M = Cr, Fe, Mn, Cd, and Hg were synthesized and characterized based on elemental analysis, Fourier transform infrared, mass spectrometry,ultraviolet-visible, thermal analysis, magnetic moment, and molar conductance. These findings showed that the geometrical structures were octahedral geometries for the Cr(III) and Fe(III) complexes, square planar for the Pd(II) complex, and tetrahedral for the Mn(II), Cd(II), and Hg(II) complexes.

  4. Microwave-assisted facile synthesis of propargylamine library by robust nitro functionalized cross-linked polystyrene resin supported Cu NPs

    Anuj S. Sharma, Harjinder Kaur and Nirav Barot

    Version of Record online: 9 AUG 2017 | DOI: 10.1002/poc.3749

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    Catalytic activity of copper nanoparticles (size 3-9 nm) stabilized onto a nitro functionalized polystyrene resin (Cu NPs@ Nitro-Resin) is investigated for synthesis of propargylamines by A3 coupling. A rapid microwave-enhanced, sustainable, and cost-effective protocol for the synthesis of propargylamine library (26 compounds) is reported.

  5. Organophosphorous ligands in hydrogenase-inspired iron-based catalysts: A DFT study on the energetics of metal protonation as a function of P-atom substitution

    Anna Rovaletti and Claudio Greco

    Version of Record online: 9 AUG 2017 | DOI: 10.1002/poc.3748

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    Theoretical calculations highlight a parallel between relative basicities of PPh3 and PMe3 in vacuum or in solution phase, and the energetics of metal protonation in [FeFe]-hydrogenase biomimetic complexes bearing such ligands. Implications for the design and modeling of biomimetic catalysts is briefly discussed in light of the recent literature.