Quantum chemical study of the reaction paths and kinetics of acetaldehyde formation on a methanol

Quantum chemical study of the reaction paths and kinetics of acetaldehyde formation on a methanol–water ice model

Published:2022 Issue:29 Volume:12 Page:18994-19005
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Ben Chouikha Islem¹^ORCID,Kerkeni Boutheïna¹²^ORCID,Ouerfelli Ghofrane¹³,Makroni Lily⁴,Nyman Gunnar⁵

Affiliation:

1. Département de Physique, LPMC, Faculté des Sciences de Tunis, Université de Tunis el Manar, Tunis 2092, Tunisia

2. ISAMM, Université de la Manouba, La Manouba 2010, Tunisia

3. Taif University, Taif, Saudi Arabia

4. Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an, Shaanxi, 710119, China

5. Department of Chemistry and Molecular Biology, University of Gothenburg, Sweden

Abstract

Acetaldehyde (CH3CHO) is ubiquitous in interstellar space and is important for astrochemistry as it can contribute to the formation of amino acids. The reaction mechanism for its formation on a methanol ice grain may involve intersystem spin crossing.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA03555C

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