Journal of Physical Organic Chemistry
© John Wiley & Sons Ltd
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
Recently Published Issues
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|JPOC Award for Early Excellence|
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.
Recently Published Articles
- The influence of steric effects on the kinetics and mechanism of SNAr reactions of 1-phenoxy-nitrobenzenes with aliphatic primary amines in acetonitrile
Version of Record online: 20 FEB 2017 | DOI: 10.1002/poc.3687
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.
- 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
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.
- 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
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.
- Comparative charge transfer studies in nonmetallated and metallated porphyrin fullerene dyads
Neha Gupta, Samya Naqvi, Mukesh Jewariya, Suresh Chand and Rachana Kumar
Version of Record online: 3 FEB 2017 | DOI: 10.1002/poc.3685
Important study of charge carrier generation and separation dynamics in metallated and nonmetallated porphyrin-fullerene dyad is discussed in this work. The time-resolved data shows ultrafast charge separation and slow charge recombination in our dyads as desired for optimal solar cells performance. The metal-free porphyrin-fullerene dyad (H2P-C60) shows even better performance in ultrafast charge separation and formation of long-lived charge-separated state than metallated porphyrin-fullerene dayd (ZnP-C60).
- Approaching an experimental electron density model of the biologically active trans-epoxysuccinyl amide group—Substituent effects vs. crystal packing
Ming W. Shi, Scott G. Stewart, Alexandre N. Sobolev, Birger Dittrich, Tanja Schirmeister, Peter Luger, Malte Hesse, Yu-Sheng Chen, Peter R. Spackman, Mark A. Spackman and Simon Grabowsky
Version of Record online: 24 JAN 2017 | DOI: 10.1002/poc.3683
New syntheses, electron-density determinations and model-energy analyses of model compounds bearing the biologically relevant trans-epoxysuccinyl amide group in comparison with the drugs loxistatin acid (E64c) and loxistatin (E64d) give insight about the varying importance of different functional groups for binding in the enzyme and the crystal.