000069662 001__ 69662
000069662 005__ 20191212100702.0
000069662 0247_ $$2doi$$a10.1039/c7ra09833b
000069662 0248_ $$2sideral$$a104636
000069662 037__ $$aART-2018-104636
000069662 041__ $$aeng
000069662 100__ $$0(orcid)0000-0003-2010-9540$$aSalvatella, L.$$uUniversidad de Zaragoza
000069662 245__ $$aA DFT study on the mechanism of the sulfonic acid + alcohol esterification reaction
000069662 260__ $$c2018
000069662 5060_ $$aAccess copy available to the general public$$fUnrestricted
000069662 5203_ $$aFour 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).
000069662 536__ $$9info:eu-repo/grantAgreement/ES/DGA/E11$$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2014-52367-R
000069662 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/
000069662 590__ $$a3.049$$b2018
000069662 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b68 / 172 = 0.395$$c2018$$dQ2$$eT2
000069662 592__ $$a0.807$$b2018
000069662 593__ $$aChemistry (miscellaneous)$$c2018$$dQ1
000069662 593__ $$aChemical Engineering (miscellaneous)$$c2018$$dQ1
000069662 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000069662 7102_ $$12013$$2765$$aUniversidad de Zaragoza$$bDpto. Química Orgánica$$cÁrea Química Orgánica
000069662 773__ $$g8, 7 (2018), 3828-3832$$pRSC ADVANCES$$tRSC Advances$$x2046-2069
000069662 8564_ $$s289141$$uhttps://zaguan.unizar.es/record/69662/files/texto_completo.pdf$$yVersión publicada
000069662 8564_ $$s104205$$uhttps://zaguan.unizar.es/record/69662/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000069662 909CO $$ooai:zaguan.unizar.es:69662$$particulos$$pdriver
000069662 951__ $$a2019-12-12-10:04:54
000069662 980__ $$aARTICLE