International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 21

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Structures and electronic properties of the small rubidium-doped silicon RbSin (n = 1–12) clusters

    Chang-Geng Luo, Chao-Zheng He, Hua-Yang Li, Gen-Quan Li, Shuai Zhang and Xu-Yan Liu

    Article first published online: 25 SEP 2014 | DOI: 10.1002/qua.24796

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    Binary clusters of alkali metal-silicon clusters have attracted the attention of researchers as potential promoters in catalysts, coating and power source material. The structures, stabilities, and electronic properties of RbSin (n = 1–12) clusters are investigated using Density Functional Theory. Doping of Rb atoms enhances the chemical activity of pure Si clusters. The Rb[BOND]Si bond has ionic character in the most stable clusters with transfer of charge from the Rb atom to the Sin frame.

  2. Theoretical study of decomposition mechanism of a series of group III triazides X(N3)3 (X = B, Al, Ga)

    Li Ping Cheng, Jing Li Wang and Ying Xin Sun

    Article first published online: 25 SEP 2014 | DOI: 10.1002/qua.24793

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    In addition to be considered as candidates for high energy density materials, group III azides are useful precursor for the formation of nitrides, which have potential applications in microelectronic or optoelectronic devices. Computational results show that the decomposition of B(N3)3 follows a four-step mechanism while Al(N3)3 decomposes with a two-step mechanism. Instead, the dissociation of Ga(N3)3 is a one-step reactions.

  3. Mind the correct basis set: A case study for predicting gas phase acidities of small compounds using calculations from first principles

    Nina Tymińska, Marta Włoch and A. Timothy Royappa

    Article first published online: 23 SEP 2014 | DOI: 10.1002/qua.24792

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    The proper acidity trend of the first-row hydrides may be obtained with fairly inexpensive, “black-box” type methods if only the basis set is properly chosen. The trend may be reversed if the basis set is not correctly selected. Theoretical studies confirm that the lithium monoxide anion is a stronger base than methyl anion, which was believed to be the strongest base for about three decades.

  4. Discrete charge patterns in a Holstein-SSH DNA lattice

    A. K. Dang, C. B. Tabi, H. P. F. Ekobena and T. C. Kofané

    Article first published online: 18 SEP 2014 | DOI: 10.1002/qua.24790

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    Charges in DNA are transported via polarons and, through the interbase π-orbitals, known as the natural pathway for electronic conduction. The close relationship between charge migration and lattice distortion in DNA can be analyzed through the activation of modulational instability in an attempt to understand the general features of charge patterns as DNA undergoes complex transversal and internal dynamics

  5. Theoretical mechanism for selective catalysis of ruthenium complex catalyzed hydroboration of terminal alkynes to Z-vinylboronates

    Chuanzhi Sun, Mingshu Liu, Haitao Sun, Fang Hang, Nan Sun and Dezhan Chen

    Article first published online: 18 SEP 2014 | DOI: 10.1002/qua.24791

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    The detailed mechanism of the hydroboration of terminal alkynes catalyzed by ruthenium complexes is studied using density functional theory calculations. Ruthenium complexes are effective catalysts for this reaction only on terminal alkynes but not on terminal alkenes nor internal alkynes. The reason for this selectivity can be explained in terms of electronic structure of the catalyst-hydrocarbon complexes.