A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction
Salvatella, L. (Universidad de Zaragoza)
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: 0.807 - Chemistry (miscellaneous) (Q1) - Chemical Engineering (miscellaneous) (Q1)
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)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes.
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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: 0.807 - Chemistry (miscellaneous) (Q1) - Chemical Engineering (miscellaneous) (Q1)
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)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. Exportado de SIDERAL (2019-12-12-10:04:54)
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Record created 2018-04-10, last modified 2019-12-12