2017-Sustainable Industrial Processing Summit
SIPS 2017 Volume 5. Marquis Intl. Symp. / New and Advanced Materials and Technologies

Editors:Kongoli F, Marquis F, Chikhradze N
Publisher:Flogen Star OUTREACH
Publication Year:2017
Pages:590 pages
ISBN:978-1-987820-69-0
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
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    An Insight into the Driving Force of the σ Bond Cleavage on the Ge=O Bond of Germanone by the Combination of the Quantum Mechanical and Molecular Dynamics Methods

    Toshiaki Matsubara1;
    1KANAGAWA UNIVERSITY, Hiratsuka, Japan;
    Type of Paper: Regular
    Id Paper: 222
    Topic: 43

    Abstract:

    The driving force of the σ bond cleavage on the Ge=O bond of germanone is examined by means of a quantum mechanics and molecular dynamics hybrid method. In the case of H2O, the H2O at first coordinates to the Ge before the O-H σ bond cleavage. This coordination induces a heterolytic O-H σ bond cleavage. The kinetic energy significantly concentrates on the coordinated H2O oxygen so that the coordinate bond strongly oscillates. This oscillation further enlarges just before the O-H σ bond cleavage and the kinetic energy of this oscillation would be transmitted to the normal mode of the O-H bond breaking. The coordination and the vibration of the H2O oxygen were thought to be important driving forces of the O-H σ bond cleavage.

    Keywords:

    New and advanced materials;

    References:

    [1] L. Li, T. Fukawa, T. Matsuo, D. Hashizume, H. Fueno, K. Tanaka and K. Tamao: A stable germanone as the first isolated heavy ketone with a terminal oxygen atom, Nat. Chem., 4 (2012), 361–365
    [2] K. K. Pandey: Structure and bonding analysis of germanones [(Eind)2Ge=O], [((Tbt)) (Tip)Ge=O] and [R2Ge=O] (R = Me, Ph): Significance of the dispersion interactions, Comp. Theor. Chem., 1073 (2015), 20-26
    [3] A.K. Jissy, S. K. Meena and A. Datta: Reactivity of germanones: far removed from ketones − a computational study, RSC Adv., 3 (2013), 24321-24327
    [4] T. Matsubara, M. Dupuis and M. Aida: The ONIOM molecular dynamics method for biochemical applications: Cytidine deaminase, Chem. Phys. Lett., 437 (2007), 138-142

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    Cite this article as:

    Matsubara T. (2017). An Insight into the Driving Force of the σ Bond Cleavage on the Ge=O Bond of Germanone by the Combination of the Quantum Mechanical and Molecular Dynamics Methods. In Kongoli F, Marquis F, Chikhradze N (Eds.), Sustainable Industrial Processing Summit SIPS 2017 Volume 5. Marquis Intl. Symp. / New and Advanced Materials and Technologies (pp. 431-436). Montreal, Canada: FLOGEN Star Outreach