Journal of Physical Organic Chemistry

Cover image for Vol. 28 Issue 8

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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  1. 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

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    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.

  2. 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

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    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.

  3. 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

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    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.

  4. Hydroxylamine synthesis by oxygen insertion into Re[BOND]NH2 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

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    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.

  5. 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

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    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.