Dissociation of [HCCH]2+ to H2+ and C2+: a benchmark reaction involving H migration, H–H combination, and C–H bond cleavage

We report the formation of H2+ and C2+ from dissociation of acetylene induced by α-particle irradiation. The unusual dissociation channel [C2H2]2+ → H2+ + C2+ is unambiguously identified by measuring the time-of-flight of both fragmented ions in coincidence. Our quantum chemical calculation confirms...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2018-01, Vol.20 (44), p.27725-27729
Hauptverfasser: Xu, Shenyue, Zhao, Hongyan, Zhu, Xiaolong, Guo, Dalong, Wentian Feng, Kai-Chung, Lau, Ma, Xinwen
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Sprache:eng
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Zusammenfassung:We report the formation of H2+ and C2+ from dissociation of acetylene induced by α-particle irradiation. The unusual dissociation channel [C2H2]2+ → H2+ + C2+ is unambiguously identified by measuring the time-of-flight of both fragmented ions in coincidence. Our quantum chemical calculation confirms the existence of this dissociation pathway. It shows that [HCCH]2+ is firstly populated to the 3Π excited electronic state, followed by acetylene–vinylidene isomerization, and finally the vinylidene-like intermediate dissociates to H2+ and C2+. This dissociation channel is the simplest prototypical reaction involving H migration, H–H combination, and C–H bond cleavage. The current study plays an important role for understanding the H2+/H3+ formation reactions from organic di-cations in an interstellar medium.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp05780j