Journal of Physical Organic Chemistry
© John Wiley & Sons, Ltd.
Editor-in-Chief: Luis Echegoyen
Impact Factor: 1.963
ISI Journal Citation Reports © Ranking: 2011: 31/56 (Chemistry Organic); 69/134 (Chemistry Physical)
Online ISSN: 1099-1395
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|JPOC Award for Early Excellence|
|Congratulations to the 2012 Award winner: Assistant Professor Shih-Yuan Liu, University of Oregon, Eugene OR, USA|
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Recently Published Articles
- The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance
Sergio Manzetti and Tian Lu
Article first published online: 8 MAY 2013 | DOI: 10.1002/poc.3111
The electronic structure of Aristolochic acid (AA1) has been elucidated using the aug-cc-pVDZ level of theory, resulting in a potentially trapped resonance at the ring A which causes a localized electronic distribution, differentiating the first from the two other rings of the phenanthrene moiety of AA1. This property can play a significant role in its transformation pathways in biochemical and toxicological settings.
- Anionic derivatives of altan-corannulene
Guglielmo Monaco and Riccardo Zanasi
Article first published online: 7 MAY 2013 | DOI: 10.1002/poc.3117
Altan–corannulene was designed to hold a strong paratropic current. Computations of excitation energies, magnetizabilities, and current strengths for its dianion, tetraanion, and hexaanion show different numbers of counter-rotating currents. The hexaanion in the figure has a diatropic/paratropic/diatropic pattern, the ‘mirror-image’ of that of the neutral species. Magnetizability and excitation energy suggest that the hexaanion should be an aromatic molecule. Interpretation of the current density patterns within the ipsocentric approach, as well as comparison with fullerene cages, is reported.
- Mechanism of sulfur transfer from 1,2,4-dithiazolidine-3,5-diones to triphenylphosphines
Oleksandr Ponomarov, Zdeňka Padělková and Jiří Hanusek
Article first published online: 7 MAY 2013 | DOI: 10.1002/poc.3131
The mechanism of sulfurization of substituted triphenylphosphines with 4-(3- and 4-substituted)-1,2,4-dithiazolidine-3,5-diones in acetonitrile, dichloromethane, tetrahydrofuran and toluene at 25 °C was studied. The reaction pathway involves rate-limiting initial nucleophilic attack of the phosphorus at sulfur followed by fast decomposition of the phosphonium intermediate to the corresponding phosphine sulfide, phenylisocyanate and carbonylsulfide. The transition-state structure is very polar and resembles the zwitter-ionic phosphonium intermediate.
- To what extent can a conjugation between two pairs of peri-nitro and peri-amino groups be realized through the naphthalene core?
Valery A. Ozeryanskii, Ekaterina A. Filatova, Alexander F. Pozharskii, Dmitrii A. Shevchuk and Vladimir I. Sorokin
Article first published online: 6 MAY 2013 | DOI: 10.1002/poc.3114
For the first time, modified NH2 groups (N-acylated, N-alkylated, N,N′-bridged, N-heterocyclic, and N-deprotonated) were ranged with regard to their electron-donating ability from the naphthalene peri-positions to the conjugated NO2 groups in dimethyl sulfoxide solution and in the solid state.
- Theoretical studies on [2 + 2 + 2] reaction mechanisms of three ethynes. More accurate estimation of activation energy
Shogo Sakai, Taro Udagawa, Shohei Kato and Keita Nakada
Article first published online: 5 MAY 2013 | DOI: 10.1002/poc.3119
The estimation of the activation energy of the trimerization of ethyne to form benzene by ab initio molecular orbital and density functional methods depended on the calculation levels. Here, we proposed the more accurate estimation of the activation energy and reaction path with the relation between the activation energy and interaction energy.