Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate

[Display omitted] The mechanism of the esterification reaction without the use of acid as a catalyst was examined using the AIMD method. A dissociative mechanism for the interaction of acid and alcohol without the formation of a transition state has been proposed.

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Bibliographic Details
Published in:Mendeleev communications 2024-01, Vol.34 (1), p.134-136
Main Authors: Toikka, Alexander M., Petrov, Andrey V.
Format: Article
Language:English
Subjects:
AIMD
DFT
esterification
molecular dynamics
propyl acetate
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Description
Summary:[Display omitted] The mechanism of the esterification reaction without the use of acid as a catalyst was examined using the AIMD method. A dissociative mechanism for the interaction of acid and alcohol without the formation of a transition state has been proposed.
ISSN:0959-9436
DOI:10.1016/j.mencom.2024.01.041