International Journal of Quantum Chemistry

Cover image for Vol. 117 Issue 7

Impact Factor: 2.184

ISI Journal Citation Reports © Ranking: 2015: 17/35 (Physics Atomic Molecular & Chemical); 19/101 (Mathematics Interdisciplinary Applications); 77/144 (Chemistry Physical)

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Theoretical investigation toward organophosphine-catalyzed [3 + 3] annulation of Morita–Baylis–Hillman carbonates with azomethine imines: Mechanism, origin of stereoselectivity, and role of catalyst

    Wei Zhang, Yan Qiao, Yang Wang, Mingsheng Tang and Donghui Wei

    Version of Record online: 22 FEB 2017 | DOI: 10.1002/qua.25367

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    The mechanism and stereoselectivity of organophosphine-catalyzed [3 + 3] annulation reactions of MBH carbonates with C,N-cyclic azomethine imines is explored by means of first-principles calculations. Novel mechanistic information and a rationale for the stereoselectivity of the reaction is obtained and can be used to better understand this family of reactions. Theoretical results on these systems also provide valuable insights into rational design of efficient Lewis base-catalyzed C(sp2)[BOND]H activation/cycloadditions.

  2. Computational insight on the chalcone formation mechanism by the Claisen–Schmidt reaction

    Venelin Enchev and Aleksandar Y. Mehandzhiyski

    Version of Record online: 22 FEB 2017 | DOI: 10.1002/qua.25365

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    New insights in the reaction mechanism of the base-catalyzed Claisen–Schmidt condensation is obtained by MP2-level ab initio calculations. The proposed pathway to the synthesis of chalcone is composed of two reactions—the activation of the acetophenone by a removal of proton, and the attack of the formed acetophenone anion to the aromatic aldehyde. The first reaction proceeds in one step while the second is multisteps.

  3. The exact Fermi potential yielding the Hartree–Fock electron density from orbital-free density functional theory

    Kati Finzel and Paul W. Ayers

    Version of Record online: 22 FEB 2017 | DOI: 10.1002/qua.25364

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    Orbital-free density functional theory is a promising alternative to the more conventional Kohn–Sham DFT approach for large systems. The exact expression for the Fermi potential yielding the Hartree–Fock electron density within an orbital-free density functional formalism is derived. The Fermi potential is in this context given as the sum of the Pauli potential and the exchange potential. The exact exchange potential for an orbital-free density functional formalism is shown to be the Slater potential.

  4. Theoretical study of interaction of heteroaromatic compounds with a cluster model of kaolinite tetrahedral surface

    Liang Wang, Xing Wang, Ping Qian and Hong Guo

    Version of Record online: 20 FEB 2017 | DOI: 10.1002/qua.25352

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    Heteroaromatic hydrocarbons do not have apparent functional groups capable of interacting with the silica-oxide tetrahedral surface of kaolinite. Thus, questions remain concerning the mechanism of that absorption. Ab initio calculations on model clusters of the kaolinite tetrahedral surface demonstrate that the hydrogen bond interactions involving the C[BOND]H groups of heteroaromatic compounds and the oxygen atoms of kaolinite tetrahedral surface are among the key interactions for the adsorption.

  5. Theoretical prediction on the synthesis of 2,3-dihydropyridines through Co(III)-catalysed reaction of unsaturated oximes with alkenes

    Xiang-Biao Zhang, Bin-Bin Yu, Sheng-Meng Si and Song Wang

    Version of Record online: 15 FEB 2017 | DOI: 10.1002/qua.25353

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    Earth-abundant and cost effective Cobalt-based catalysts can replace the homologous group-9 rhodium-based ones. Insights on the synthesis reactions of 2,3-dihydropyridines, which are important starting materials for pharmaceuticals, from α,β-unsaturated oxime pivalates and alkenes can be provided by Density Functional Theory calculations. Electron-donating substituent groups on Cp* are found to increase the endergonicity and the apparent activation energy of the concerted metalation-deprotonation process, while electron-withdrawing substituent groups facilitate the reaction through the opposite effect.