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On the Stability and Formation of Pillar[n]arenes: a DFT Study

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dc.contributor.author	Zuilhof, Han
dc.contributor.author	Sue, Andrew C.-H.
dc.contributor.author	Escorihuela Fuentes, Jorge
dc.date.accessioned	2021-12-16T15:08:31Z
dc.date.available	2021-12-16T15:08:31Z
dc.date.issued	2021
dc.identifier.uri	https://hdl.handle.net/10550/81069
dc.description.abstract	The increased use of both pillar[5]arenes and pillar[6]arenes, stimulated by increasingly efficient syntheses of both, has brought forward the question as to what drives the intermediates in this Friedel-Crafts ring formation to form a pillar[5]arene, a pillar[6]arene, or any other sized macrocycle. This study sets out to answer this question by studying both the thermodynamics and kinetics involved in the absence and presence of templating solvents using high-end wB97XD/6-311G(2p,2d) DFT calculations.
dc.language.iso	eng
dc.relation.ispartof	Journal of Organic Chemistry, 2021, vol. 86, num. 21, p. 14956-14963
dc.source	Zuilhof, Han Sue, Andrew C.-H. Escorihuela Fuentes, Jorge 2021 On the Stability and Formation of Pillar[n]arenes: a DFT Study Journal of Organic Chemistry 86 21 14956 14963
dc.subject	Química orgànica
dc.title	On the Stability and Formation of Pillar[n]arenes: a DFT Study
dc.type	journal article	es_ES
dc.date.updated	2021-12-16T15:08:31Z
dc.identifier.doi	https://doi.org/10.1021/acs.joc.1c01679
dc.identifier.idgrec	149355
dc.rights.accessRights	open access	es_ES