Journal of Computational Chemistry

Cover image for Vol. 36 Issue 29

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.589

ISI Journal Citation Reports © Ranking: 2014: 36/157 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. Schleyer hyperconjugative aromaticity and Diels–Alder reactivity of 5-substituted cyclopentadienes

    Brian J. Levandowski, Lufeng Zou and K. N. Houk

    Article first published online: 7 OCT 2015 | DOI: 10.1002/jcc.24191

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    Quantum chemical calculations are used to investigate the effect of substituents at the 5-position of cyclopentadiene on the stabilities and the activation energies (Ea) for the Diels–Alder reactions. Acceptors induce antiaromatic character by Schleyer's negative hyperconjugative aromaticity; donors have the opposite effect. The interaction energies (red) are nearly constant, and the differences in Ea arise mainly through changes in the distortion energies of the diene (blue) and dienophile (green). (Values reported in kcal/mol)

  2. Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table

    Joshua R. Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma and F. Matthias Bickelhaupt

    Article first published online: 7 OCT 2015 | DOI: 10.1002/jcc.24197

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    It is shown through TDDFT explorations that naphthalenediimide's (NDI's) strong S0–S1 transition offers excellent opportunities for tuning its absorption frequency through substituents. Kohn–Sham MO analyses reveal that the S0–S1 gap can be reduced by pushing the overall HOMO up in energy using a more electropositive substituent. The S0–S1 transition can be pushed beyond the “700 nm barrier” which is crucial for developing antenna molecules absorbing near-infrared photons in the solar spectrum.

  3. Ab Initio spectroscopic characterization of borane, BH, in its X1Σ+ electronic state

    Jacek Koput

    Article first published online: 7 OCT 2015 | DOI: 10.1002/jcc.24200

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    The potential energy and dipole moment functions of borane, BH, were predicted ab initio, and the vibration-rotation constants of various BH isotopologues were then determined to near “spectroscopic” accuracy.

  4. Low-energy structures of benzene clusters with a novel accurate potential surface

    M. Bartolomei, F. Pirani and J.M.C. Marques

    Article first published online: 30 SEP 2015 | DOI: 10.1002/jcc.24201

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    This paper reports a detailed global optimization study on benzene clusters modeled with a new potential energy surface, which has been fine-tuned on accurate ab initio data. The low-energy structures obtained in this computational work are compatible with the available experimental results.

  5. Isomerization and fragmentation pathways of 1,2-azaborine

    Klara Edel, Reinhold F. Fink and Holger F. Bettinger

    Article first published online: 29 SEP 2015 | DOI: 10.1002/jcc.24189

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    Very recently, the isolation of 1,2-azaborine was achieved in a cryogenic matrix. The possible isomerization, ring opening, and fragmentation pathways of 1,2-azaborine are investigated computationally and compared with available experimental and theoretical results for the all-carbon system.