A Theoretical Study of Aromaticity in Squaramide and Oxocarbons

Quiñonero Santiago, David; Frontera Beccaria, Antonio; Ballester Balaguer, Pablo José; Deyà Serra, Pere Maria

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dc.contributor.author	Quiñonero Santiago, David
dc.contributor.author	Frontera Beccaria, Antonio
dc.contributor.author	Ballester Balaguer, Pablo José
dc.contributor.author	Deyà Serra, Pere Maria
dc.date.accessioned	2018-09-25T12:11:07Z
dc.identifier.uri	http://hdl.handle.net/11201/147675
dc.description.abstract	[eng] A systematic estimation of aromaticity in oxocarbon acids, their dianions, squaramide and its complex with the ammonium cation have been studied using structural and magnetic criteria. Results based on Nucleus Independent Chemical Shift (NICS) predict that deltic and squaric acids and their dianions are aromatic, while croconic and rhodizonic acids and their dianions are non-aromatic. Squaramide is less aromatic than its complex with the ammonium cation. Therefore, the gain in aromaticity in the squaramide ring is a possible explanation for the remarkable hydrogen bond acceptor character of squaramide.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1016/S0040-4039(00)00084-8
dc.relation.ispartof	Tetrahedron Letters, 2000, vol. 41, p. 2001-2005
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	A Theoretical Study of Aromaticity in Squaramide and Oxocarbons
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-09-25T12:11:07Z
dc.date.embargoEndDate	info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo	2075-01-01
dc.rights.accessRights	info:eu-repo/semantics/embargoedAccess
dc.identifier.doi	https://doi.org/10.1016/S0040-4039(00)00084-8