Squaramide as a binding unit in molecular recognition

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dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Suñer, Guillem A.
dc.contributor.author Morey Salvà, Jeroni
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-09-24T07:28:38Z
dc.identifier.uri http://hdl.handle.net/11201/147605
dc.description.abstract [eng] Urea and squaramide are used as building blocks of powerful hosts which are involved in the molecular recognition of quaternary ammonium guests. Complexes of urea and squaramide with ammonium cations were studied using both high level MP2r6-311qGUU ab initio and molecular interaction potential with polarization and MEP calculations, in order to explore the physical nature of the interactions. The same procedure was applied to ammonium complexes with water and benzene as prototype models of crown ethers and calixarenes. Our findings reveal that either urea or squaramide are better binding units for the recognition of ammonium cations than water or benzene.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/S0009-2614(00)00804-6
dc.relation.ispartof Chemical Physics Letters, 2000, vol. 326, p. 247-254
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Squaramide as a binding unit in molecular recognition
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-24T07:28:38Z
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/S0009-2614(00)00804-6

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