Isomerization of Acetone into 1-Propen-2-ol in Interstellar Ices

The results of the quantum-mechanical study of the one-step acetone transformation to 1-propen-2-ol in the solid phase under deep space conditions are presented. The study explicitly considers the involvement of additional water molecules in isomerization, which simulates the solid phase conditions...

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Bibliographic Details
Published inBulletin of the Lebedev Physics Institute Vol. 50; no. 1; pp. 20 - 23
Main Authors Nikolayev, A. A., Krikunova, L. I., Porfiriev, D. P., Mebel, A. M.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 2023
Springer Nature B.V
Subjects
Acetone
Deep space
Ice
Interstellar matter
Isomerization
Phase transitions
Physics
Physics and Astronomy
Solid phases
Water chemistry
COM
1-propen-2-ol
surface cryogenic reaction
acetone
complex organic molecule
ice phase
molecular cloud
gas phase
ice
transition state
interstellar medium
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Summary:The results of the quantum-mechanical study of the one-step acetone transformation to 1-propen-2-ol in the solid phase under deep space conditions are presented. The study explicitly considers the involvement of additional water molecules in isomerization, which simulates the solid phase conditions within the SCRF//PCM approach. This leads to a decrease in the barrier height of 65.6 kcal/mol corresponding to the gas-phase transition approximately by half. It is shown that its energy is minimum with the involvement of three additional water molecules in the transition state.
ISSN:1068-3356
1934-838X
DOI:10.3103/S1068335623010050