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
- Conformational stability and vibrational study of phenylacetyl chloride
Yaping Tao, Ligang Han, Xiaofeng Li, Yunxia Han and Zhaojun Liu
Article first published online: 27 JUL 2015 | DOI: 10.1002/poc.3474
Phenylacetyl chloride plays an important role in the production of agrochemicals, pharmaceuticals, perfume and synthesized organics. Conformational analysis was carried for phenylacetyl chloride by potential energy surface scan to find all of possible conformers with B3LYP method using 6-31G(d) basis set. Subsequently, the geometry optimization, energy evaluation, and vibrational analysis for two coexisting conformers were performed. Thermodynamic properties of the title compound have also been calculated.
- Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes
Taye B. Demissie, Nataliya Kostenko, Stanislav Komorovsky, Michal Repisky, Johan Isaksson, Annette Bayer and Kenneth Ruud
Article first published online: 24 JUL 2015 | DOI: 10.1002/poc.3476
Large-scale four-component relativistic calculations of nuclear magnetic resonance (NMR) chemical shifts and spin–spin coupling constants of organometallic compounds containing heavy elements were performed and compared with available experimental data. The work demonstrates that four-component relativistic theory has reached a level of maturity that makes it a convenient and accurate tool for modeling and understanding chemical shifts and indirect spin–spin coupling constants. The inclusion of exact exchange is important in many cases in order to reliably predict NMR properties.
- A PBC-DFT study of electronic properties of substituted polythiophenes
Talapunur Vikramaditya, Mukka Saisudhakar and Kanakamma Sumithra
Article first published online: 21 JUL 2015 | DOI: 10.1002/poc.3473
The electronic properties of polythiophenes substituted with various electron withdrawing and donating groups are investigated by employing periodic density functional calculations. The polymer is modeled as an infinite one-dimensional system with periodic boundary condition along the molecular direction. The effect of substitution on band gaps is studied with various substituents like alkyls, halogens, aromatic and alkoxy groups. The alkoxy groups are found to substantially lower the band gap of unsubstituted polythiophene, and aromatic groups are found to increase the band gap.
- Hydroxylamine synthesis by oxygen insertion into ReNH2 bond via Baeyer–Villiger oxidation: a Theoretical study
Sambath Baskaran and Chinnappan Sivasankar
Article first published online: 16 JUL 2015 | DOI: 10.1002/poc.3472
A new method has been proposed by density functional calculations to produce hydroxylamine at room temperature and one atmospheric pressure using [O3Re-(NH2)] and H2O2 under basic conditions. This reaction may proceed similar to the Baeyer-Villiger (BV) oxidation and µ-peroxo type pathways to insert oxygen into the Re-NH2 bond to yield NH2OH. The calculated Gibbs free energies show that this reaction may be viable experimentally to produce NH2OH.
- Excited-state deactivation channels via internal conversions in two position isomers of hydroxy-methyl-pyridine: a theoretical study
Ivan G. Shterev and Vassil B. Delchev
Article first published online: 15 JUL 2015 | DOI: 10.1002/poc.3471
Two position isomers – 3-hydroxy-2-methyl-pyridine and 2-hydroxy-3-methyl-pyridine were studied at the BLYP level of theory in order to find out the excited-state deactivation mechanisms, which are connected with ring deformations and 1ππ* excited-state reaction paths – one of them barrierless.