Journal of Physical Organic Chemistry

Cover image for Vol. 30 Issue 2

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. A theoretical assignment on excited-state intramolecular proton transfer mechanism for quercetin

    Dapeng Yang, Guang Yang, Jinfeng Zhao, Rui Zheng, Yusheng Wang and Jian Lv

    Version of Record online: 13 JAN 2017 | DOI: 10.1002/poc.3684

    Thumbnail image of graphical abstract

    Both hydrogen bonds of quercetin are strengthened in the S1 state. Frontier molecular orbitals support the ESIPT process. The ESIPT reaction should occur along hydrogen bond of 6-membered ring-like structure rather than the 5-membered one.

  2. Alkylperoxyl spin adducts of pyrroline-N-oxide spin traps: Experimental and theoretical CASSCF study of the unimolecular decomposition in organic solvent, potential applications in water

    Sergiu Lescic, Hakim Karoui, Micaël Hardy, Laurence Charles, Paul Tordo, Olivier Ouari, Anouk Gaudel-Siri and Didier Siri

    Version of Record online: 12 JAN 2017 | DOI: 10.1002/poc.3677

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    We investigated at the MRMP2//CASSCF level of theory the mechanism of decay of methylperoxyl and tert-butylperoxyl spin adducts formed with various cyclic nitrones. We showed that no transition state can be located for the O─O homolytic cleavage that yields an intermediate biradical with the following sequence O─N─C─O. Then, homolytic cleavage of the N─C bond yields a nitrosoaldehyde, through an early transition state with a very low activation energy.

  3. Substituent effect on structure, stability, and aromaticity of novel BnNmC20–(n+m) heterofullerenes

    Maryam Koohi, Somayeh Soleimani Amiri and Bibi Narjes Haerizade

    Version of Record online: 10 JAN 2017 | DOI: 10.1002/poc.3682

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    A flow chart for examination of the stability of fullerene C20 and some of its scrutinized novel BnNmC20─(n+m) heterofullerene analogues, at DFT levels.

  4. Anilinolysis of O-butyl phenyl phosphonochloridothioate in acetonitrile: Synthesis, characterization, kinetic study, and reaction mechanism

    Hasi Rani Barai, Ji-hoon Kim and Sang Woo Joo

    Version of Record online: 5 JAN 2017 | DOI: 10.1002/poc.3679

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    The kinetics of the nucleophilic substitution reactions of O-butyl phenyl phosphonochloridothioate with XC6H4NH2(D)2 are investigated in MeCN at 55.0°C. This study examines the synthesis, characterization, kinetic study, the substituent effects, deuterium kinetic isotope effects, and mechanism of the thiophosphoryl transfer reactions. A concerted SN2 mechanism with predominant backside nucleophilic attack involving in-line-type TSb was proposed on the basis of the selectivity parameters and variation trend of the deuterium kinetic isotope effects with X.

  5. A comparative study on the Ge6C14 heterofullerene nanocages: a density functional survey

    M. Koohi, M. Shariati and S. Soleimani Amiri

    Version of Record online: 5 JAN 2017 | DOI: 10.1002/poc.3678

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    A density functional theory study on stability, structural, and electronic properties of the isolated-pentagon Ge6C14 isomers.