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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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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
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author 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
author_facet 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
author_sort Liang, Pengxiao
collection PubMed
description [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.
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spelling pubmed-102404942023-06-06 OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study 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 J Phys Chem A [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. American Chemical Society 2023-05-19 /pmc/articles/PMC10240494/ /pubmed/37207281 http://dx.doi.org/10.1021/acs.jpca.2c08662 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle 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
OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study
title OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study
title_full OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study
title_fullStr OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study
title_full_unstemmed OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study
title_short OH((2)Π) + C(2)H(4) Reaction: A Combined Crossed Molecular Beam and Theoretical Study
title_sort oh((2)π) + c(2)h(4) reaction: a combined crossed molecular beam and theoretical study
url 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
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