A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction
Resumen: Four alternative mechanisms for the benzenesulfonic acid + methanol esterification reaction have been studied at the B3LYP/aug-cc-pVTZ level. The participation of a pentacoordinate sulfur intermediate (in either neutral or protonated form) can be disregarded according to energy considerations. Instead, results show a low activation barrier for the SN1 pathway (through a sulfonylium cation intermediate) and a moderate barrier for the SN2 path (involving protonated methanol as an alkylating reagent).
Idioma: Inglés
DOI: 10.1039/c7ra09833b
Año: 2018
Publicado en: RSC Advances 8, 7 (2018), 3828-3832
ISSN: 2046-2069

Factor impacto JCR: 3.049 (2018)
Categ. JCR: CHEMISTRY, MULTIDISCIPLINARY rank: 68 / 172 = 0.395 (2018) - Q2 - T2
Factor impacto SCIMAGO:

Financiación: info:eu-repo/grantAgreement/ES/DGA/E11
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2014-52367-R
Tipo y forma: Article (Published version)
Área (Departamento): Área Química Orgánica (Dpto. Química Orgánica)

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