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

A M Toikka 1
A M Toikka
, 
Andrey Vitalievich Petrov 1
Andrey Vitalievich Petrov
1 St. Petersburg State University, St. Petersburg, Russian Federation
10.1016/j.mencom.2024.01.041
Published 2023-12-25
Communication , Volume 34, Issue 1, 134-136
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Toikka A. M., Petrov A. V. Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate // Mendeleev Communications. 2023. Vol. 34. No. 1. pp. 134-136.
GOST all authors (up to 50) Copy
Toikka A. M., Petrov A. V. Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate // Mendeleev Communications. 2023. Vol. 34. No. 1. pp. 134-136.
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TY - JOUR
DO - 10.1016/j.mencom.2024.01.041
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.041
TI - Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate
T2 - Mendeleev Communications
AU - Toikka, A M
AU - Petrov, Andrey Vitalievich
PY - 2023
DA - 2023/12/25
PB - Mendeleev Communications
SP - 134-136
IS - 1
VL - 34
ER -
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@article{2023_Toikka,
author = {A M Toikka and Andrey Vitalievich Petrov},
title = {Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate},
journal = {Mendeleev Communications},
year = {2023},
volume = {34},
publisher = {Mendeleev Communications},
month = {Dec},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.041},
number = {1},
pages = {134--136},
doi = {10.1016/j.mencom.2024.01.041}
}
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Toikka, A. M., and Andrey Vitalievich Petrov. “Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate.” Mendeleev Communications, vol. 34, no. 1, Dec. 2023, pp. 134-136. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2024.01.041.
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Keywords

AIMD
DFT
esterification
molecular dynamics
propyl acetate.

Abstract

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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