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Título: | A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction |
Autor: | Salvatella, Luis CSIC ORCID | Fecha de publicación: | 2018 | Editor: | Royal Society of Chemistry (UK) | Citación: | RSC Advances 8(7): 3828-3832 (2018) | 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). | Versión del editor: | https://doi.org/10.1039/C7RA09833B | URI: | http://hdl.handle.net/10261/185100 | DOI: | 10.1039/C7RA09833B | E-ISSN: | 2046-2069 |
Aparece en las colecciones: | (ISQCH) Artículos |
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DFTreacti.pdf | 668,93 kB | Adobe PDF | Visualizar/Abrir |
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