69662 20191212100702.0 doi 10.1039/c7ra09833b sideral 104636 ART-2018-104636 eng (orcid)0000-0003-2010-9540 Salvatella, L. Universidad de Zaragoza A DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction 2018 Access copy available to the general public Unrestricted 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). info:eu-repo/grantAgreement/ES/DGA/E11 info:eu-repo/grantAgreement/ES/MINECO/CTQ2014-52367-R info:eu-repo/semantics/openAccess by-nc http://creativecommons.org/licenses/by-nc/3.0/es/ 3.049 2018 CHEMISTRY, MULTIDISCIPLINARY 68 / 172 = 0.395 2018 Q2 T2 0.807 2018 Chemistry (miscellaneous) 2018 Q1 Chemical Engineering (miscellaneous) 2018 Q1 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 2013 765 Universidad de Zaragoza Dpto. Química Orgánica Área Química Orgánica 8, 7 (2018), 3828-3832 RSC ADVANCES RSC Advances 2046-2069 289141 http://zaguan.unizar.es/record/69662/files/texto_completo.pdf Versión publicada 104205 http://zaguan.unizar.es/record/69662/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:69662 articulos driver 2019-12-12-10:04:54 ARTICLE