A. M. Toikka, A. V. Petrov, “Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate”, Mendeleev Commun., 34:1 (2024), 134

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Mendeleev Communications, 2024, Volume 34, Issue 1, Pages 134–136
DOI: https://doi.org/10.1016/j.mencom.2024.01.041 (Mi mendc66)

This article is cited in 1 scientific paper (total in 1 paper)

Communications

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

A. M. Toikka, A. V. Petrov

St. Petersburg State University, St. Petersburg, Russian Federation

Full-text PDF (513 kB) Citations (1)

DOI: https://doi.org/10.1016/j.mencom.2024.01.041

Graphic abstract: Alternativeness of ester synthesis reaction mechanism: a case study of 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.

Keywords: molecular dynamics, AIMD, DFT, esterification, propyl acetate.

Document Type: Article

Language: English

*Supplementary materials:*
		Supplementary_data_1.pdf	(95.0 Kb)

Citation: A. M. Toikka, A. V. Petrov, “Alternativeness of ester synthesis reaction mechanism: a case study of propyl acetate”, Mendeleev Commun., 34:1 (2024), 134–136

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https://www.mathnet.ru/eng/mendc/v34/i1/p134

This publication is cited in the following 1 articles:

Citing articles in Google Scholar: Russian citations, English citations
Related articles in Google Scholar: Russian articles, English articles

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