Journal of Physical Organic Chemistry

Cover image for Vol. 30 Issue 3

Editor-in-Chief: Luis Echegoyen

Impact Factor: 1.515

ISI Journal Citation Reports © Ranking: 2015: 36/59 (Chemistry Organic); 102/144 (Chemistry Physical)

Online ISSN: 1099-1395

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JPOC Award for Early Excellence

Adam Braunschweig

Congratulations to the 2015 Award winner: Adam Braunschweig

Assistant Professor of Chemistry in the UM College of Arts & Sciences Adam Braunschweig creates structures intended to mimic the cell surface, building minute machines atom by atom. His pioneering and painstaking work has been recognized by the Journal of Physical Organic Chemistry, which awarded him the 2015 Award for Early Excellence in Physical Organic Chemistry.

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Recently Published Articles

  1. Structural and thermochemical studies on CH3SCH2CHO, CH3CH2SCHO, CH3SC(═O)CH3, and radicals corresponding to loss of H atom

    Guanghui Song and Joseph W. Bozzelli

    Version of Record online: 24 FEB 2017 | DOI: 10.1002/poc.3688

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    Thermochemical properties (ΔHf°, S°, and Cp(T)), lowest energy structures, internal rotor potentials, and C─H bond dissociation energies of CH3SCH2CHO, CH3CH2SCHO, and CH3SC(═O)CH3, and their radicals formed after loss of a hydrogen atom were determined using density functional theory computations. Group additivity values are developed for estimating properties of structurally similar, larger sulfur-containing compounds. Such data are of value in understanding the mechanism and kinetics of methyl ethyl sulfide oxidation under varied temperatures and pressures.

  2. Density functional theoretical studies on photoswitching and charge migration dynamics of thio and selenoureidopeptides

    Sherin Joy, Vommina V Sureshbabu and Ganga Periyasamy

    Version of Record online: 22 FEB 2017 | DOI: 10.1002/poc.3693

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    The photoswitching ability of various thio/seleno ureidopeptide models pertaining to an n to π* transition and the charge migration dynamics from ureido end to carboxylate end of the peptidomimetics have been explored.

  3. The influence of steric effects on the kinetics and mechanism of SNAr reactions of 1-phenoxy-nitrobenzenes with aliphatic primary amines in acetonitrile

    Chukwuemeka Isanbor

    Version of Record online: 20 FEB 2017 | DOI: 10.1002/poc.3687

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    Specific steric effects of ortho-CF3 group leads to rate retardation and base catalysis due to increase in k−1 coupled with a decrease in kAm as the proton transfer from zwitterionic intermediates, 6, to catalysing amine becomes less thermodynamically favourable.

  4. Trans-2-Aminocyclohexanol derivatives as pH-triggered conformational switches

    Vyacheslav V. Samoshin, Yu Zheng and Xin Liu

    Version of Record online: 17 FEB 2017 | DOI: 10.1002/poc.3689

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    Trans-2-aminocyclohexanols have been explored as powerful conformational pH triggers by 1H nuclear magnetic resonance spectroscopy titration. The change of relative conformational stability on protonation in some models exceeded 20 kJ/mol resulting in conformational flip and forcing all substituents to change their orientation. The pKa values of protonated compounds varied from 2.6 to 8.5 (in d4-methanol) depending on the structure of amino group.

  5. Is it possible to use the 31P chemical shifts of phosphines to measure hydrogen bond acidities (HBA)? A comparative study with the use of the 15N chemical shifts of amines for measuring HBA

    Ibon Alkorta and José Elguero

    Version of Record online: 7 FEB 2017 | DOI: 10.1002/poc.3690

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    The nuclear magnetic resonance chemical shifts of 15 hydrogen-bonded complexes of trimethylphosphine, trimethylamine, and trimethylphosphine oxide have been calculated at B3LYP/6-311++G(d,p) level. The results show that the determination of hydrogen bond acidities is more reliable with Me3PO than Me3N and Me3P. A model that explains the chemical shift variations on the basis of the deformation and electronic effect of the hydrogen bond is proposed.