Journal of Physical Organic Chemistry

Cover image for Vol. 29 Issue 7

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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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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  1. Regioselectivity and stereoselectivity of Diels–Alder reaction: a DFT study on the functionalization of organic semiconductor crystals

    Cheng-Xing Cui and Ya-Jun Liu

    Version of Record online: 1 JUL 2016 | DOI: 10.1002/poc.3610

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    The mechanisms of Diels–Alder reactions between two organic semiconductors and five small molecules were investigated by hybrid density functional calculations. All possible pathways of these reactions (32 pathways) were considered. The mechanisms of these reactions were analyzed with distortion/interaction energy model. The temperature-dependent rate coefficients were calculated using canonical variational transition state theory, and the three-parameter Arrhenius expressions were fitted.

  2. Heteroleptic complexes of antifungal drugs with the silver ion

    Cecilia Giulidori, Natalia Mosconi, Brenda Toplikar, Marisa Vega, Patricia Williams, Laura Svetaz, Marcela Raimondi and Marcela Rizzotto

    Version of Record online: 29 JUN 2016 | DOI: 10.1002/poc.3603

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    In this paper we report the synthesis, characterization by elemental analysis, Fourier transform infrared and Nuclear magnetic resonance spectroscopies and antifungal properties of two heteroleptic complexes of albendazole (in the figure) with Ag(I), using KSCN and o-phenanthroline as the second ligand, respectively. Both complexes showed a good or moderate antifungal activity with all the assayed fungi, mainly Candida albicans and Candida tropicalis, that showed no activity against albendazole.

  3. Electron spin resonance spectroscopy of empty and endohedral fullerenes

    Elkin L. Romero and Luis Echegoyen

    Version of Record online: 28 JUN 2016 | DOI: 10.1002/poc.3589

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    Electron spin resonance spectroscopy is a very sensitive and important technique to detect open shell species and to determine highest occupied molecular orbital and lowest unoccupied molecular orbital density distributions. Here, we present a short overview of the most significant and informative reports of electron spin resonance studies of empty and endohedral fullerenes, classified on the basis of the entrapped moiety, cage size symmetry, and on the techniques used to generate the paramagnetic states.

  4. One-scale basicities of diaminobenzenes and diaminonaphthalenes: from aniline to proton sponge

    Marina P. Vlasenko and Valery A. Ozeryanskii

    Version of Record online: 27 JUN 2016 | DOI: 10.1002/poc.3609

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    For the first time, benzenes and naphthalenes with NH2 and NMe2 groups (anilines, naphthylamines, polyaminoarenes, and proton sponges) were uniformly ranged with regard to their basicity strength in 20% EtOH and 80% dioxane.

  5. Hydrolysis of phenyl trifluoroacetate in mixed surfactant systems

    María Florencia Torres, Rita Hoyos de Rossi and Mariana A. Fernández

    Version of Record online: 27 JUN 2016 | DOI: 10.1002/poc.3604

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    The rate of the hydrolysis of phenyl trifluoroacetate was measured in pure and mixed fluorocarbon/hydrocarbon surfactant systems. The reaction is inhibited by the surfactants when the concentration is higher than the critical micelle concentration. The contribution of the rate of hydrolysis of the micelle-associated substrate to the overall observed rate constant is negligible. This implies that when the substrate is associated with the micelle, it is less available for the nucleophile, water.

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