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OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study

[Image: see text] The reaction between the ground-state hydroxyl radical, OH((2)Π), and ethylene, C(2)H(4), has been investigated under single-collision conditions by the crossed molecular beam scattering technique with mass-spectrometric detection and time-of-flight analysis at the collision energy...

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Detalles Bibliográficos
Autores principales: Liang, Pengxiao, de Aragão, Emília Valença Ferreira, Giani, Lisa, Mancini, Luca, Pannacci, Giacomo, Marchione, Demian, Vanuzzo, Gianmarco, Faginas-Lago, Noelia, Rosi, Marzio, Skouteris, Dimitrios, Casavecchia, Piergiorgio, Balucani, Nadia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10240494/
https://www.ncbi.nlm.nih.gov/pubmed/37207281
http://dx.doi.org/10.1021/acs.jpca.2c08662
Descripción
Sumario:[Image: see text] The reaction between the ground-state hydroxyl radical, OH((2)Π), and ethylene, C(2)H(4), has been investigated under single-collision conditions by the crossed molecular beam scattering technique with mass-spectrometric detection and time-of-flight analysis at the collision energy of 50.4 kJ/mol. Electronic structure calculations of the underlying potential energy surface (PES) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) calculations of product branching fractions on the derived PES for the addition pathway have been performed. The theoretical results indicate a temperature-dependent competition between the anti-/syn-CH(2)CHOH (vinyl alcohol) + H, CH(3)CHO (acetaldehyde) + H, and H(2)CO (formaldehyde) + CH(3) product channels. The yield of the H-abstraction channel could not be quantified with the employed methods. The RRKM results predict that under our experimental conditions, the anti- and syn-CH(2)CHOH + H product channels account for 38% (in similar amounts) of the addition mechanism yield, the H(2)CO + CH(3) channel for ∼58%, while the CH(3)CHO + H channel is formed in negligible amount (<4%). The implications for combustion and astrochemical environments are discussed.