Journal of Physical Organic Chemistry
© John Wiley & Sons Ltd
Editor-in-Chief: Luis Echegoyen
Impact Factor: 1.38
ISI Journal Citation Reports © Ranking: 2014: 36/57 (Chemistry Organic); 98/139 (Chemistry Physical)
Online ISSN: 1099-1395
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|JPOC Award for Early Excellence|
Congratulations to the 2014 Award winner: Franziska Schoenebeck
Since 2013 she has been working at RWTH Aachen University where she is currently based. Franziska’s group uses a three-pronged attack of experiments, spectroscopy, and computational chemistry to provide fantastic new insight into catalytic processes.
Recently Published Articles
- Theoretical study on the mechanism of thieno[3,2-b]benzofuranbromination: the importance of Lewis and non-Lewis type NBOs interactions along the reaction path
Article first published online: 4 SEP 2015 | DOI: 10.1002/poc.3483
Reactions usually occur between electron-rich donating and electron accepting species. The nature of the reaction between bromine and aromatic electron-rich benzofuzed heterocycles still remains an unusual process because it involves participation of two electron-rich, donating and allegedly nucleophilic species. This article looks into the reaction mechanism and explains why and how important molecular transformations proceed during the entire reaction progress at the electronic structure level.
- The antioxidant activity of 4-hydroxycoumarin derivatives and some sulfured analogs
Samia Rouaiguia-Bouakkaz and Ali Benayahoum
Article first published online: 27 AUG 2015 | DOI: 10.1002/poc.3475
The antioxidant activity of seven hydroxycoumarin and their sulfured analogus were investigated by DFT method. The BDE values of sulphured coumarins were lower than those of hydroxylated analogs. The HAT mechanism is dominant in both benzene and vacuum. The SPLET mechanism represents the most thermodynamically preferred reaction pathway in water.
- Density functional theory calculations on S―S bond dissociation energies of disulfides
Yi-Meng Yang, Hai-Zhu Yu, Xiao-Hui Sun and Zhi-Min Dang
Article first published online: 7 AUG 2015 | DOI: 10.1002/poc.3480
The S-S bond dissociation energies of different types of disulfides has been evaluated by density functional theory (M06-2X) calculations.
- Ruthenium(III) catalysed and uncatalysed oxidative mechanisms of methylxanthine drug theophylline by copper(III) periodate complex in alkali media: a comparative approach
Prashant A. Magdum, Atmanand M. Bagoji and Sharanappa T. Nandibewoor
Article first published online: 7 AUG 2015 | DOI: 10.1002/poc.3478
The title reaction exhibits 1:4 stoichiometry ([theophylline]:[diperiodatocuprate(III)]) in both the cases. Based on the experimental results, the plausible mechanisms were proposed, and rate laws were derived. The reaction constants involved in the different steps of the mechanisms were evaluated.
- Theoretical studies on the single proton transfer process in adenine base
Huifang Li, Lisheng Zhang, Hui Zhou, Yanfei Wang and Xiaolin Fan
Article first published online: 4 AUG 2015 | DOI: 10.1002/poc.3479
Single intramolecular proton transfer (SPT) is favored when Mn+ interacting at the N3 position of adenine. SPT becomes unfavorable if Mn+ coordinated with N7 atom of adenine. Water can act as a mediator to assist the SPT in adenine base.