doi:10.1039/c7ra09833bengSalvatella, L.A DFT study on the mechanism of the sulfonic acid + alcohol esterification reactionART-2018-104636Four 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).2018http://zaguan.unizar.es/record/6966210.1039/c7ra09833bhttp://zaguan.unizar.es/record/69662oai:zaguan.unizar.es:69662info:eu-repo/grantAgreement/ES/DGA/E11info:eu-repo/grantAgreement/ES/MINECO/CTQ2014-52367-RRSC Advances 8, 7 (2018), 3828-3832by-nchttp://creativecommons.org/licenses/by-nc/3.0/es/info:eu-repo/semantics/openAccess