The formation of monosubstituted cyclopropenylidene derivatives in the interstellar medium via neutral-neutral reaction pathways

Authors

Athena R. Flint, University of Mississippi
Ryan C. Fortenberry, University of Mississippi

Document Type

Article

Publication Date

10-4-2022

Abstract

Five substituted cyclopropenylidene derivatives (c-C3HX, X = CN, OH, F, NH2), all currently undetected in the interstellar medium (ISM), are found herein to have mechanistically viable, gas-phase formation pathways through neutral-neutral additions of ·X onto c-C3H2. The detection and predicted formation mechanism of c-C3HC2H introduces a need for the chemistry of c-C3H2 and any possible derivatives to be more fully explored. Chemically accurate CCSD(T)-F12/cc-pVTZ-F12 calculations provide exothermicities of additions of various radical species to c-C3H2, alongside energies of submerged intermediates that are crossed to result in product formation. Of the novel reaction mechanisms proposed, the addition of the cyano radical is the most exothermic at -16.10 kcal mol-1. All five products are found to or are expected to have at least one means of associating barrierlessly to form a submerged intermediate, a requirement for the cold chemistry of the ISM. The energetically-allowed additions arise as a result of the strong electrophilicity of the radical species as well as the product stability gained through substituent-ring conjugation.

Relational Format

Data Sets

Comments

Supplemental files are available for download: Excel workbook, relevant data.

Recommended Citation

Flint, A., & Fortenberry, R. (2022). The Formation of Monosubstituted Cyclopropenylidene Derivatives in the Interstellar Medium via Neutral–Neutral Reaction Pathways. The Astrophysical Journal, 938(1), 15. doi: 10.3847/1538-4357/ac8f4a

DOI

10.3847/1538-4357/ac8f4a

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