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Issue 27, 2018
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Mechanism of the thermal decomposition of tetramethylsilane: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study

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Abstract

The thermal decomposition of tetramethylsilane (TMS) was studied over the temperature range of 298–1450 K by combining flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry (VUV-PI-TOFMS) and density functional theory (DFT). The initial step in TMS pyrolysis produced a methyl radical (Me˙) and Me3Si˙. Me3Si˙ underwent subsequent loss of a hydrogen atom to form Me2Si[double bond, length as m-dash]CH2 and loss of a methyl radical to form Me2Si:. Isomerizations via 1,2-shift and H2 eliminations were major secondary decomposition reactions of Me2Si[double bond, length as m-dash]CH2 and Me2Si:. Among the various isomers, silylene species containing Si–H bonds, such as :Si(H)CH2CH2CH3, :Si(H)CH2CH[double bond, length as m-dash]CH2, :Si(H)CH2CH3, and :Si(H)CH[double bond, length as m-dash]CH2, played an important role in H2 elimination reactions. On the other hand, silene species were insignificant in H2 eliminations. Unlike the silylene species, H2 elimination of :Si[double bond, length as m-dash]CH2 was energetically unfavorable.

Graphical abstract: Mechanism of the thermal decomposition of tetramethylsilane: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study

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Publication details

The article was received on 25 Apr 2018, accepted on 18 Jun 2018 and first published on 19 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP02626B
Citation: Phys. Chem. Chem. Phys., 2018,20, 18782-18789
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    Mechanism of the thermal decomposition of tetramethylsilane: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study

    X. Liu, J. Zhang, A. Vazquez, D. Wang and S. Li, Phys. Chem. Chem. Phys., 2018, 20, 18782
    DOI: 10.1039/C8CP02626B

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