Non-energetic Formation of Ethanol via CCH Reaction with Interstellar H2O Ices. A Computational Chemistry Study

Jessica Perrero, Joan Enrique-Romero*, Berta Martínez-Bachs, Cecilia Ceccarelli, Nadia Balucani, Piero Ugliengo, Albert Rimola*

*Autor corresponent d’aquest treball

Producció científica: Contribució a una revistaArticleRecercaAvaluat per experts

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Resum

Ethanol (CH3CH2OH) is a relatively common molecule, often found in star-forming regions. Recent studies suggest that it could be a parent molecule of several so-called interstellar complex organic molecules (iCOMs). However, the formation route of this species remains under debate. In the present work, we study the formation of ethanol through the reaction of CCH with one H2O molecule belonging to the ice as a test case to investigate the viability of chemical reactions based on a "radical + ice component" scheme as an alternative mechanism for the synthesis of iCOMs, beyond the usual radical-radical coupling. This has been done by means of DFT calculations adopting two clusters of 18 and 33 water molecules as ice models. Results indicate that CH3CH2OH can potentially be formed by this proposed reaction mechanism. The reaction of CCH with H2O on the water ice clusters can be barrierless (because of the help of boundary icy water molecules acting as proton-transfer assistants), leading to the formation of vinyl alcohol precursors (H2CCOH and CHCHOH). Subsequent hydrogenation of vinyl alcohol yielding ethanol is the only step presenting a low activation energy barrier. We finally discuss the astrophysical implications of these findings.

Idioma originalEnglish
Pàgines (de-a)496-511
Nombre de pàgines16
RevistaACS Earth and Space Chemistry
Volum6
Número3
DOIs
Estat de la publicacióPublicada - 17 de març 2022

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