Journal of Physical Organic Chemistry

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Editor-in-Chief: Luis Echegoyen

Impact Factor: 1.336

ISI Journal Citation Reports © Ranking: 2016: 38/59 (Chemistry Organic); 109/145 (Chemistry Physical)

Online ISSN: 1099-1395

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JPOC Award for Early Excellence

Dr. Felix Fischer

Congratulations to the 2017 Award winner: Dr. Felix Fischer

Our research focuses on the rational design, deterministic assembly, and detailed investigation of the physical phenomena emerging from quantum confinement effects in graphene nanomaterials. We pursue a highly integrated multidisciplinary program, founded on synthetic bottom-up approaches toward functional materials with precisely defined structure. We control their assembly into hierarchically ordered architectures, and evaluate inherent physical properties using modern scanning probe techniques across multiple length, time, and energy scales. The technological advancements enabled through our research have sparked the development of low-energy high-performance computing architectures, the next generation of energy conversion nanocatalysts and storage systems, and have established surface mediated chemical transformations as competent synthetic methodologies for target-directed organic synthesis.



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Recently Published Articles

  1. Tautomerism of amidoximes and other oxime species

    Alexander S. Novikov and Dmitrii S. Bolotin

    Version of Record online: 5 SEP 2017 | DOI: 10.1002/poc.3772

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    The tautomerism of various amidoximes in protic and aprotic solvents was studied by DFT calculations at the M06-2X/6-311+G(d,p) level of theory. In both types of solutions, these species exist in 3 tautomeric forms, ie, (Z)- or (E)-amidoximes and (Z)-aminonitrone, and the former form is the dominant. The oxime-nitrone energy gap is reduced by electron-donor substituents at the oxime moiety, and it is the lowest in the case of amidoximes due to strong +M effect of the NH2 group.

  2. Propanolysis of arenesulfonyl chlorides: Nucleophilic substitution at sulfonyl sulfur

    Mykyta Iazykov, Moisés Canle, J. Arturo Santaballa and Ludmila Rublova

    Version of Record online: 31 AUG 2017 | DOI: 10.1002/poc.3753

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    Ortho-alkyl–substituted derivatives of arenesulfonyl chlorides show increased reactivity in the framework of a single mechanism of alcoholysis in propan-1-ol and propan-2-ol as nucleophiles/solvents. Solvolysis of all substrates in both alcohols shows isokinetic temperatures (Tiso) close to the working temperature range, which indicates that the process is influenced by secondary reactivity factors, likely of steric nature, in the TS. Obtained results suggest the same kinetic mechanism of solvolysis of arenesulfonyl chlorides for propan-1-ol and propan-2-ol, as in MeOH and EtOH, where bimolecular nucleophilic substitution (SN2) takes places with nucleophilic solvent assistance of an alcohol molecule, and some solvent molecules of the first solvation shell forming a solvent network.

  3. Complexation of bis-crown stilbene with alkali and alkaline-earth metal cations. Ultrafast excited state dynamics of the stilbene-viologen analogue charge transfer complex

    Valery V. Volchkov, Mikhail V. Rusalov, Fedor E. Gostev, Ivan V. Shelaev, Viktor A. Nadtochenko, Artem I. Vedernikov, Asya A. Efremova, Lyudmila G. Kuz'mina, Sergey P. Gromov, Michael V. Alfimov and Mikhail Ya. Melnikov

    Version of Record online: 31 AUG 2017 | DOI: 10.1002/poc.3759

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    A decrease in the 3 characteristic relaxation times of complex 1·2 with decreasing length of the ammonioalkyl N-substituents of the acceptor was demonstrated by femtosecond differential absorption spectroscopy.

  4. Visible to NIR absorbing C–N and C–C bonding squaraines: A computational study

    Anuj Tripathi, Promila Dhanda and Chetti Prabhakar

    Version of Record online: 29 AUG 2017 | DOI: 10.1002/poc.3758

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    Linear optical properties of 2 series of squaraine molecules (NSQ & CSQ) have been studied by DFT, TDDFT, and SAC-CI methods. Both the series (NSQ & CSQ) are considered as donor-acceptor-donor–type of molecules, but NSQ series are showing larger charge transfer than CSQ series. The larger red shift of the CSQ when compared with its corresponding NSQ is due to the extended pi backbone along with presence of some diradicaloid character. These molecules are transparent in visible to NIR region, which is suitable for application in the region of interest.

  5. The free radical scavenging activity of lespedezacoumestan toward ˙OH radical: A quantum chemical and computational kinetics study

    Ahmad Bayat and Alireza Fattahi

    Version of Record online: 25 AUG 2017 | DOI: 10.1002/poc.3755

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    The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron-proton transfer, and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment polarity.

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