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
- Strategy of improving the stability and detonation performance for energetic material by introducing the boron atoms
Wen-Jie Wu, Wei-Jie Chi, Quan-Song Li, Jian-Nan Ji and Ze-Sheng Li
Version of Record online: 24 MAR 2017 | DOI: 10.1002/poc.3699
Boron-containing energetic compound DANB was investigated by theoretical calculation. It possesses more superior detonation performance and thermodynamic stability than those of CL-20, HMX, RDX, and FOX-7. Our results show that DANB is a promising candidate for stable and powerful energetic material.
- Synthesis, spectroscopic, and computational studies of charge-transfer complexation between benzidine with 2,3-dichloro-5,6-dicyano-p-benzoquinone and chloronil
Arunapriya Lakkadi, Naveen Baindla, Srimai Vuppala and Parthasarathy Tigulla
Version of Record online: 22 MAR 2017 | DOI: 10.1002/poc.3700
In this work, the charge-transfer complexes were prepared and characterized by different techniques such as UV-Vis, FTIR, and 1HNMR. The experimental studies were well supported by quantum chemical simulations by using density functional theory; molecular geometry, Mulliken charges, and molecular electrostatic potential surfaces of reactants and complexes.
These are helpful in assigning the CT route. The results reveal that the charge transfer takes place from donor to acceptor.
- Mechanistic insights into C-C cross coupling activities of Pd/Ni-doped heterofullerenes
Manjusha C. Padole and Parag A. Deshpande
Version of Record online: 22 MAR 2017 | DOI: 10.1002/poc.3696
Density functional theory calculations were implemented to test the C-C couplings activities of Pd- and Ni-doped heterofullerenes. The compounds were found to be active for catalyzing Suzuki-Miyaura and Heck coupling reactions.
- Tert-butyl hydroperoxide-promoted guanylation of amines with benzoylthioureas: Mechanistic insights by HRMS and 1H NMR
Henrique Esteves, Tiago Oliveira Brito, Renato Ribeiro-Viana, Ângelo de Fátima and Fernando Macedo Jr.
Version of Record online: 22 MAR 2017 | DOI: 10.1002/poc.3698
A mechanistic study of tert-butyl hydroperoxide-promoted guanylation of thioureas by monitoring short lifetime intermediaries using ESI-Q-TOF HRMS is presented. 1H nuclear magnetic resonance data furnished access to kinetic parameters, which allied to the HRMS results, suggested that an addition/elimination mechanism involving the aminoiminomethanesulphinic acid and the nucleophilic amine is the main pathway to yield the guanidine. Noteworthy, benzoylthiourea consumption rate presented a nonlinear kinetic behaviour, while tBuOOH and BnNH2 consumptions were found to follow second-order kinetics.