Formation of formaldehyde through methanol-ice-mantle (CH3OH)10 bombardment by OH+ cation

Inostroza-Pino, Natalia; MacLeod‐Carey, Desmond; Heyser, Cristopher; Mardones, Diego; Espinoza, Claudia; Ge, Jixing

doi:10.1051/0004-6361/202140443

Cited by 5 publications

(5 citation statements)

References 59 publications

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“…In both cases, CH 2 OH was an intermediate in the formaldehyde formation pathways, among other relevant COMs. This precursor underwent secondary or tertiary processes that lead to stable COMs such as formaldehyde H 2 CO (Inostroza-Pino et al 2021). We showed that chemistry using OH + and OH • is richer than OH -, even though the H 2 CO was obtained as a stable outcome using OH -, OH • , and OH + (Inostroza et al 2019;Inostroza-Pino et al 2020.…”

Section: Hydroxymethyl Cation Ch 2 Oh +mentioning

confidence: 92%

“…We showed that chemistry using OH + and OH • is richer than OH -, even though the H 2 CO was obtained as a stable outcome using OH -, OH • , and OH + (Inostroza et al 2019;Inostroza-Pino et al 2020. Further investigations (Inostroza-Pino et al 2021) pointed toward the necessary steps to produce the CH 2 OH + intermediate from a reactive protonated methanediol. The latest intermediate underwent a dehydration reaction to yield a CH 2 OH + intermediate, which eliminated a proton to form formaldehyde:…”

Section: Hydroxymethyl Cation Ch 2 Oh +mentioning

confidence: 92%

“…We explained the potential energy surface (PES) using OH + to generate CH 2 (OH) 2 followed by the H 2 CO formation process at 22 eV. We also analyzed 14 ways to yield H 2 CO starting from (CH 3 OH) 10 + OH + (Inostroza-Pino et al 2021).…”

Section: Methanediol Ch 2 (Oh)mentioning

confidence: 99%

“…The authors demonstrated that photolysis of CH 3 OH-ices produces a recombination of the radicals, and the cation can generate new sublimated species, as we discovered in this work. In a previous contribution Inostroza-Pino et al (2021) we discussed that the formation of the formyl cation HCO + can lead to formaldehyde H 2 CO (we refer to reaction 11 in that paper). We note that the highly reactive formyl cation interacts with CH 3 OH, abstracting a hydride from its methyl group to produce formaldehyde.…”

Section: Hydroxymethyl Cation Ch 2 Oh +mentioning

confidence: 99%

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Methanediol CH₂(OH)₂ and hydroxymethyl CH₂OH⁺: key organic intermediates on the path to complex organic molecules

Heyser

Inostroza-Pino

2022

A&A

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Context:Ab initio molecular dynamics simulations were carried out to study the formation pathways to complex organic molecules when a OH + projectile hit an interstellar dust grain covered only by methanol molecules. The selected target material is a methanol cluster formed by ten units (CH 3 OH) 10 . Aims: The focus of this paper is the process where methanediol CH 2 (OH) 2 and hydroxymethyl CH 2 OH + , both key organic intermediate molecules, were involved in the formation mechanisms of stable complex organic molecules (COMs). Methods: We performed Born-Oppenheimer (ab initio) molecular dynamics (BOMD) simulations under the hybrid functional of Head-Gordon ωB97X-D. We used the initial kinetic impact energy of 10, 12, 15, 18, 20, and 22 eV. Results: We corroborate that CH 2 (OH) 2 and CH 2 OH + are the main precursors to form molecules such as methoxymethanol CH 3 OCH 2 OH, the formyl radical HCO, the Criegee biradical CH 2 OO, and formaldehyde H 2 CO and its elusive HCOH isomer. We discuss the mechanism formation of these complex organic molecules. We compare the formation pathways with previous theoretical results where both key intermediates are present. The pathways in some cases go through CH 2 (OH) 2 or undergo by CH 2 OH + . Conclusions: We confirm that CH 2 (OH) 2 and CH 2 OH + play a key role on the path to the formation of abundant H 2 CO. These mechanisms can give insight into alternative pathways relevant to understanding experimental processes with key steps within those precursors.

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Section: Hydroxymethyl Cation Ch 2 Oh +mentioning

confidence: 92%

Section: Hydroxymethyl Cation Ch 2 Oh +mentioning

confidence: 92%

Section: Methanediol Ch 2 (Oh)mentioning

confidence: 99%

Section: Hydroxymethyl Cation Ch 2 Oh +mentioning

confidence: 99%

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Methanediol CH₂(OH)₂ and hydroxymethyl CH₂OH⁺: key organic intermediates on the path to complex organic molecules

Heyser

Inostroza-Pino

2022

A&A

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“…The reactions of very low energy ions with an ice surface have recently been theoretically proposed as new nonenergetic reaction pathways in addition to recombination (Woon 2011(Woon , 2015(Woon , 2021a(Woon , 2021bMcBride et al 2014;Inostroza et al 2019;Singh et al 2021;Inostroza-Pino et al 2021). In most of these proposed reactions, neutral species and H 3 O + ions are spontaneously produced on the surface through reactions involving multiple water molecules.…”

Section: Introductionmentioning

confidence: 99%

Methanol Formation through Reaction of Low-energy CH₃ ⁺ Ions with an Amorphous Solid Water Surface at Low Temperature

Nakai

Sameera

Furuya

et al. 2023

ApJ

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We have performed experimental investigations of methanol formation via the reactions of low-energy CH3 + ions with an amorphous solid water (ASW) surface at ∼10 K. A newly developed experimental apparatus enabled irradiation of the ASW surface by several eV ions and detection of trace amounts of reaction products on the surface. It was found that methanol molecules were produced by low-energy CH3 + irradiation of the ASW surface and that hydroxy groups in the produced methanol originated from water molecules in the ASW, as predicted in a previous theoretical study. Little temperature dependence of the observed methanol intensity is apparent in the temperature range 12–60 K. Ab initio molecular dynamics simulations under constant-temperature conditions of 10 K suggested that this reaction spontaneously produced a methanol molecule and an H3O+ ion, regardless of the contact point of CH3 + on the ASW surface. We have performed a simulation with an astrochemical model under molecular-cloud conditions, where the reaction between CH3 + and H2O ice, leading to methanol formation, was included. We found that the impact of the reaction on methanol abundance was limited only at the edge of the molecular cloud (<1 mag) because of the low abundance of CH3 + in the gas phase, whereas the reaction between the abundant molecular ion (HCO+) and H2O ice, which has not yet been confirmed experimentally, can considerably affect the abundance of a complex organic molecule. This work sheds light on a new type of reaction between molecular ions and ice surfaces that should be included in astrochemical models.

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Formation pathways of formic acid (HCOOH) in regions with methanol ices

Inostroza-Pino,

Emmanuel Godwin,

Mardones

et al. 2024

A&A

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We modeled the collisions between OH^+ projectiles with kinetic energies ranging from 10 to 22 eV and an amorphous cold (CH3OH)_10 substrate using Born-Oppenheimer molecular dynamics (BOMD) simulations. We conducted the simulations for a collision time of 400 femtoseconds (fs), during which we followed multiple bond-forming and breaking reactions. Here, we report four new pathways for the formation of formic acid HCOOH . We find new precursors such as CH3(OH)2+ HC(OH)2^+ CH2OH^+ and CH2(OH)2 which are essential in these pathways for the formation of formic acid. The methanodiol CH2(OH)2 and hydroxymethyl CH2OH^+ cations have previously been identified as key precursors of formaldehyde. These pathways suggest new ways to form formic acid in methanol ice mantles on dust grains, offering alternative mechanisms leading to the formation of complex organic molecules (COMs) in space.

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Formation of formaldehyde through methanol-ice-mantle (CH₃OH)₁₀ bombardment by OH⁺ cation

Cited by 5 publications

References 59 publications

Methanediol CH₂(OH)₂ and hydroxymethyl CH₂OH⁺: key organic intermediates on the path to complex organic molecules

Methanediol CH₂(OH)₂ and hydroxymethyl CH₂OH⁺: key organic intermediates on the path to complex organic molecules

Methanol Formation through Reaction of Low-energy CH₃ ⁺ Ions with an Amorphous Solid Water Surface at Low Temperature

Formation pathways of formic acid (HCOOH) in regions with methanol ices

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Formation of formaldehyde through methanol-ice-mantle (CH3OH)10 bombardment by OH+ cation

Cited by 5 publications

References 59 publications

Methanediol CH2(OH)2 and hydroxymethyl CH2OH+: key organic intermediates on the path to complex organic molecules

Methanediol CH2(OH)2 and hydroxymethyl CH2OH+: key organic intermediates on the path to complex organic molecules

Methanol Formation through Reaction of Low-energy CH3 + Ions with an Amorphous Solid Water Surface at Low Temperature

Formation pathways of formic acid (HCOOH) in regions with methanol ices

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Formation of formaldehyde through methanol-ice-mantle (CH₃OH)₁₀ bombardment by OH⁺ cation

Methanediol CH₂(OH)₂ and hydroxymethyl CH₂OH⁺: key organic intermediates on the path to complex organic molecules

Methanediol CH₂(OH)₂ and hydroxymethyl CH₂OH⁺: key organic intermediates on the path to complex organic molecules

Methanol Formation through Reaction of Low-energy CH₃ ⁺ Ions with an Amorphous Solid Water Surface at Low Temperature