s-Tetrazine as a New Binding Unit in Molecular Recognition of Anions

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dc.contributor.author Garau Rosselló, Carolina
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Costa Torres, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-03T13:15:44Z
dc.identifier.uri http://hdl.handle.net/11201/147901
dc.description.abstract [eng] Noncovalent bonding between anions and the p-cloud of electron-deficient aromatic rings has recently attracted considerable attention. Complexes of anions with the electron deficient s-tetrazine aromatic ring and other binding units (i.e., urea and squaramide) have been studied and compared using both high level MP2/6-311+ G** ab initio and molecular interaction potential with and without polarization (MIPp and MIP, respectively) and molecular electrostatic potential (MEP) calculations, in order to explore the physical nature of the interactions. Our findings reveal that tetrazine is an excellent candidate for constructing anion receptors.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/S0009-2614(03)00020-4
dc.relation.ispartof Chemical Physics Letters, 2003, vol. 370, p. 7-13
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title s-Tetrazine as a New Binding Unit in Molecular Recognition of Anions
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-03T13:15:44Z
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(03)00020-4

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