Among all the interstellar complex organic molecules, acetaldehyde is one of the most widely detected species. The question of its formation route(s) is, therefore, of a major interest regarding astrochemical models. In this paper, we provide an extensive review of the gas-phase formation paths that were, or are, reported in the literature and the major astrochemical data bases. Four different gas-phase formation routes stand out : (1) CH3OCH3 + H+/CH3CHOH+ + e−, (2) C2H5 + O(3P), (3) CH3OH + CH, and (4) CH3CH2OH + OH/CH3CHOH + O(3P). Paths (2) and (3) were not studied neither via laboratory nor theoretical works in the low temperature and density regime valid for the interstellar medium (ISM). Thus, we carried out new accurate quantum chemistry computations. A theoretical kinetics study at low temperatures (7 ÷ 300 K), adopting the Rice–Ramsperger–Kassel–Marcus scheme, was also performed. We confirm that reaction (2) is efficient in forming acetaldehyde in the 7–300 temperature range (α = 1.21 × 10−10 cm3 s−1 and β = 0.16). On the contrary, our new computations disprove the formation of acetaldehyde through reaction (3) (α = 1.84 ÷ 0.67 × 10−13 cm3 s−1 and β = −0.07 ÷ −0.95). Path (1) was showed to be inefficient too by recent computations, while path (4) was formerly considered for glycolaldehyde formation, having acetaldehyde as a byproduct. In conclusions, of the four above paths, only two, the (2) and (4), are potentially efficient gas-phase reaction routes for the formation of acetaldehyde and we encourage astrochemical modellers to consider only them. Comparison with astronomical observations suggests that path (4) may actually play the major role.

Gas-phase formation of acetaldehyde: review and new theoretical computations

Balucani, Nadia;Skouteris, Dimitrios
2020

Abstract

Among all the interstellar complex organic molecules, acetaldehyde is one of the most widely detected species. The question of its formation route(s) is, therefore, of a major interest regarding astrochemical models. In this paper, we provide an extensive review of the gas-phase formation paths that were, or are, reported in the literature and the major astrochemical data bases. Four different gas-phase formation routes stand out : (1) CH3OCH3 + H+/CH3CHOH+ + e−, (2) C2H5 + O(3P), (3) CH3OH + CH, and (4) CH3CH2OH + OH/CH3CHOH + O(3P). Paths (2) and (3) were not studied neither via laboratory nor theoretical works in the low temperature and density regime valid for the interstellar medium (ISM). Thus, we carried out new accurate quantum chemistry computations. A theoretical kinetics study at low temperatures (7 ÷ 300 K), adopting the Rice–Ramsperger–Kassel–Marcus scheme, was also performed. We confirm that reaction (2) is efficient in forming acetaldehyde in the 7–300 temperature range (α = 1.21 × 10−10 cm3 s−1 and β = 0.16). On the contrary, our new computations disprove the formation of acetaldehyde through reaction (3) (α = 1.84 ÷ 0.67 × 10−13 cm3 s−1 and β = −0.07 ÷ −0.95). Path (1) was showed to be inefficient too by recent computations, while path (4) was formerly considered for glycolaldehyde formation, having acetaldehyde as a byproduct. In conclusions, of the four above paths, only two, the (2) and (4), are potentially efficient gas-phase reaction routes for the formation of acetaldehyde and we encourage astrochemical modellers to consider only them. Comparison with astronomical observations suggests that path (4) may actually play the major role.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1478441
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