Gas-phase reactions between interstellar molecules C2 and CH3CN: insights from reactive molecular dynamics simulations

Clicks: 1
ID: 316514
2026
Free PDF
Article Quality & Performance Metrics
Overall Quality
Not rated
Combines reader engagement with the AI quality analysis. This article has not been analysed, so there is no overall score — reader engagement is measured and shown alongside.
AI Quality Assessment
Not analyzed
Readership in this journal

Ranked #812 of 908 articles by views in monthly notices of the royal astronomical society

Most read Least read

Bar heights use a square-root scale. Only the 120 most-read articles are drawn; the journal has 908 in total.

Mint this article as an NFT
Not yet minted

Create a permanent, verifiable on-chain record of this article on the Scimatic Network. The NFT is held in your Journament account, and you can withdraw it to your own wallet at any time.

5 SUSD one-off · no wallet required
Sign in to mint
Abstract
Abstract The cold dark cloud TMC-1 hosts an extraordinary diversity of unsaturated carbon-chain molecules and nitrile-bearing species, which challenges the long standing view that complex organic synthesis requires warm or energetic environments. Among these species, acetonitrile (CH3CN) is one of the most abundant and widely detected nitriles, and the dicarbon molecule (C2) is a highly reactive transient species known to drive carbon-chain growth. However, the detailed reaction dynamics between C2 and CH3CN, and their potential to form larger cyanated hydrocarbons such as cyanopropagyl radicals, remain poorly characterised. Here we use reactive molecular dynamics simulations based on the ReaxFF potential to investigate the gas-phase reaction C2 + CH3CN over a broad temperature range. Our simulations reveal a rich synthetic network that yields 36 distinct products, including the interstellar species cyanoallene, propargyl cyanide and methylcyanoacetylene. Mechanistic analysis identifies the dissociation of CN from CH3CN as a critical enabling step, liberating CN to react with C2 and form C3N, while concurrent hydrogen migration drives the formation of CH2C2HCN and CHCCH2CN. These pathways demonstrate that complex cyanopolyynes can arise from a single precursor pair under non-equilibrium energetic conditions. The detection of the same products and their radical fragments in TMC-1 suggests that the elementary steps identified here, CN dissociation, hydrogen transfer and carbon-chain elongation, may operate under interstellar conditions, providing a plausible gas-phase route to the molecular complexity observed in cold molecular clouds.
Reference Key
openalex_W7164014982 Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Zhisen Meng, Yuwen He, Meng-Hua Chen
Journal monthly notices of the royal astronomical society
Year 2026
DOI
10.1093/mnras/stag1084
URL
https://doi.org/10.1093/mnras/stag1084
Keywords Keywords not found

Citations

No citations found. To add a citation, contact the admin at info@scimatic.org

Comments

No comments yet. Be the first to comment on this article.