Journal of Physical Organic Chemistry
© John Wiley & Sons Ltd
Editor-in-Chief: Luis Echegoyen
Impact Factor: 1.38
ISI Journal Citation Reports © Ranking: 2014: 37/58 (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
- Experimental (FT-IR) and theoretical (DFT) studies on prototropy and H-bond formation for pyrazine-2-amidoxime
Angelika Głębocka, Ewa D. Raczyńska, Agnieszka Chylewska and Mariusz Makowski
Article first published online: 4 FEB 2016 | DOI: 10.1002/poc.3538
Structural studies with the use of both experimental and theoretical methods on pyrazine-2-amidoxime (PAOX) were shown and discussed. All possible and stable tautomeric forms [(including, for each tautomer, all possible configurations and conformations (isomers-rotamers)] of PAOX were considered. It was found that PAOX formed the intermolecular hydrogen bond with HMPA. The energy barriers of the transitions from the Z(A1) to E(A7) and A1 to A5 conformations, respectively, were computed. These values confirmed that A1 was also found thermodynamically stable.
- Excited-state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study
Jinmei Xu, Junsheng Chen, Shunle Dong, Aiping Fu, Hongliang Li and Tianshu Chu
Article first published online: 1 FEB 2016 | DOI: 10.1002/poc.3537
We theoretically investigate the property of the hydrogen bond of C153-EtOH complex in the aspects of the frontier molecular orbital, optimized structures, steady-state absorption and fluorescence spectra, and infrared vibrational spectra. The results suggest that the strengthening of C=O⋯H-O induces a redshift of 7 nm in UV-Vis absorption spectra and energy gap between HOMO and LUMO is deceased in C153-EtOH complex as well as the S1 state of C153-EtOH is a locally excited state.
- Kinetics and mechanism of the reaction between 3-methylbenzenediazonium ions and catechol
Katarzyna Jaszczuk, Anna Dudzik, Sonia Losada-Barreiro, Marta Szymula, Jolanta Narkiewicz-Michalek and Carlos Bravo-Díaz
Article first published online: 28 JAN 2016 | DOI: 10.1002/poc.3536
- Basicity of the polydentate captodative aminoenones. Ab initio, DFT, and FTIR study
E. V. Kondrashov, L. P. Oznobikhina, T. N. Aksamentova, N. N. Chipanina, A. R. Romanov and A. Yu. Rulev
Article first published online: 26 JAN 2016 | DOI: 10.1002/poc.3532
Electron donating ability of the oxygen, nitrogen, and carbon atoms of captodative aminoenones was investigated using ab initio and DFT calculations, NBO analysis, and FTIR spectroscopy. The influence of both EWG and double bond substituents on the proton affinity of the basic centers and the orbital interaction energies between heteroatoms and double bonds is discussed.