Dissociation of [HCCH]2+ to H2+ and C2+: a benchmark reaction involving H migration, H–H combination, and C–H bond cleavage
| Autor: | Shenyue Xu, Wentian Feng, Kai-Chung Lau, Dalong Guo, Hongyan Zhao, Xiaolong Zhu, Xinwen Ma |
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| Rok vydání: | 2018 |
| Předmět: |
Quantum chemical
C h bond Excited electronic state 010304 chemical physics General Physics and Astronomy Photochemistry 01 natural sciences Dissociation (chemistry) Ion chemistry.chemical_compound Acetylene chemistry 0103 physical sciences Physical and Theoretical Chemistry 010306 general physics Isomerization Bond cleavage |
| Zdroj: | Physical Chemistry Chemical Physics. 20:27725-27729 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c8cp05780j |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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