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Tai Qin, Junfei Xue, Lili Zu. Structural effect on the electron impact decomposition of 1,3- and 1,4-cyclohexane dinitrites[J]. Chinese Journal of Chemical Physics .
Citation: Tai Qin, Junfei Xue, Lili Zu. Structural effect on the electron impact decomposition of 1,3- and 1,4-cyclohexane dinitrites[J]. Chinese Journal of Chemical Physics .

Structural effect on the electron impact decomposition of 1,3- and 1,4-cyclohexane dinitrites

  • Received Date: 2021-02-01
  • Accepted Date: 2021-02-26
  • Rev Recd Date: 2021-02-26
  • Available Online: 2021-03-05
  • Alkyl dinitrites have attracted attention as an important type of nitrosating agent and a pollution source in atmosphere. The reactivity and chemistry of alkyl dinitrites induced by the two ONO functional groups are relatively unknown. In this work, decomposition of 1,3-cyclohexane dinitrite and 1,4-cyclohexane dinitrite are studied by electron impact ionization mass spectroscopy (EI-MS). Apart from NO<sup>+</sup> (m/z 30), fragment ions m/z 43 and 71 are most abundant for the 1,3-isomer. On the other hand, fragments m/z 29, 57, 85 and 97 stand out in the EI-MS spectrum of 1,4-isomer. Possible dissociation mechanisms of the two dinitrites are investigated by theoretical calculations. The results reveal that the ring-opening of 1,3-cyclohexane dinitrite mainly starts from the intermediate ion (M-NO)<sup>+</sup> by cleavage of two αC-βC bonds. For 1,4-cyclohexane dinitrite, in addition to the decomposition via intermediate (M-NO)<sup>+</sup>, cleavage of βC-βC bonds can occur directly from the parent cation M<sup>+</sup>. The results will help to understand the structural related chemistry of alkyl dinitrites in atmosphere and in NO transfer process.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Structural effect on the electron impact decomposition of 1,3- and 1,4-cyclohexane dinitrites

Abstract: Alkyl dinitrites have attracted attention as an important type of nitrosating agent and a pollution source in atmosphere. The reactivity and chemistry of alkyl dinitrites induced by the two ONO functional groups are relatively unknown. In this work, decomposition of 1,3-cyclohexane dinitrite and 1,4-cyclohexane dinitrite are studied by electron impact ionization mass spectroscopy (EI-MS). Apart from NO<sup>+</sup> (m/z 30), fragment ions m/z 43 and 71 are most abundant for the 1,3-isomer. On the other hand, fragments m/z 29, 57, 85 and 97 stand out in the EI-MS spectrum of 1,4-isomer. Possible dissociation mechanisms of the two dinitrites are investigated by theoretical calculations. The results reveal that the ring-opening of 1,3-cyclohexane dinitrite mainly starts from the intermediate ion (M-NO)<sup>+</sup> by cleavage of two αC-βC bonds. For 1,4-cyclohexane dinitrite, in addition to the decomposition via intermediate (M-NO)<sup>+</sup>, cleavage of βC-βC bonds can occur directly from the parent cation M<sup>+</sup>. The results will help to understand the structural related chemistry of alkyl dinitrites in atmosphere and in NO transfer process.

Tai Qin, Junfei Xue, Lili Zu. Structural effect on the electron impact decomposition of 1,3- and 1,4-cyclohexane dinitrites[J]. Chinese Journal of Chemical Physics .
Citation: Tai Qin, Junfei Xue, Lili Zu. Structural effect on the electron impact decomposition of 1,3- and 1,4-cyclohexane dinitrites[J]. Chinese Journal of Chemical Physics .

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