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Article

Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism

by
Richail Dubien Moulandou-Koumba
1,2,*,
Frédéric Guégan
1,*,
Jean-Maurille Ouamba
2,
Samuel N’Sikabaka
2 and
Gilles Frapper
1
1
IC2MP UMR 7285, Université de Poitiers—CNRS, 4 Rue Michel Brunet, TSA 51106, CEDEX 9, 86073 Poitiers, France
2
Université Marien Ngouabi, Faculté des Sciences et Techniques, Unité de Chimie du Végétal et de la Vie, Brazzaville BP 69, Congo
*
Authors to whom correspondence should be addressed.
Physchem 2021, 1(3), 288-296; https://doi.org/10.3390/physchem1030022
Submission received: 19 October 2021 / Revised: 19 November 2021 / Accepted: 30 November 2021 / Published: 7 December 2021
(This article belongs to the Special Issue Physical Chemistry Perspectives for the New Decade)
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Abstract

Betaine derivatives, especially esters, are compounds of interest for the development of a more sustainable fine chemistry, as they are widely available from biomass and currently produced as side-products from various industries (among which, sugar production). In this publication, we studied the impact of carbon chain length on three considered reaction mechanisms for the esterification of (CH3)3N(CH2)nCO2 betaine (n = 1, 2, 3) with glycerol under acid catalysis. DFT calculations show that the mechanism proposed by Bachmann–Frapper et al. may also be active here, but it can interestingly be seen as an avatar of the former proposition by Watson. Conversely, Ingold’s proposition is in this case too energetically prevented. Overall, lower activation barriers and higher reaction exergonicity are reported, suggesting esterification of longer carbon-chain based betaines is more readily achieved.
Keywords: reaction mechanism; DFT calculations; biomass valorisation reaction mechanism; DFT calculations; biomass valorisation
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MDPI and ACS Style

Moulandou-Koumba, R.D.; Guégan, F.; Ouamba, J.-M.; N’Sikabaka, S.; Frapper, G. Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism. Physchem 2021, 1, 288-296. https://doi.org/10.3390/physchem1030022

AMA Style

Moulandou-Koumba RD, Guégan F, Ouamba J-M, N’Sikabaka S, Frapper G. Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism. Physchem. 2021; 1(3):288-296. https://doi.org/10.3390/physchem1030022

Chicago/Turabian Style

Moulandou-Koumba, Richail Dubien, Frédéric Guégan, Jean-Maurille Ouamba, Samuel N’Sikabaka, and Gilles Frapper. 2021. "Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism" Physchem 1, no. 3: 288-296. https://doi.org/10.3390/physchem1030022

APA Style

Moulandou-Koumba, R. D., Guégan, F., Ouamba, J.-M., N’Sikabaka, S., & Frapper, G. (2021). Acid-Catalyzed Esterification of Betaines: Theoretical Exploration of the Impact of the Carbon Chain Length on the Reaction Mechanism. Physchem, 1(3), 288-296. https://doi.org/10.3390/physchem1030022

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