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2-Aminopyrimidine derivatives exhibiting anion-pi interactions: a combined crystallographic and theoretical study.

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dc.contributor.author García Raso, Ángel
dc.contributor.author Albertí Aguiló, Francisca Maria
dc.contributor.author Fiol Arbós, Juan Jesús
dc.contributor.author Tasada Lozano, Andrés
dc.contributor.author Barceló Oliver, Miquel
dc.contributor.author Molins, Elies
dc.contributor.author Estarellas Martín, Carolina.
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Quiñonero Santiago, David
dc.contributor.author Deyà Serra, Pere Maria
dc.date.accessioned 2018-10-29T13:25:52Z
dc.identifier.uri http://hdl.handle.net/11201/148322
dc.description.abstract [eng] In this manuscript, we report the synthesis and the solid-state characterization of five new compounds based on the 2-aminopyrimidine building block. Some of them exhibit interesting anion-π interactions. In addition, we report a high level ab initio study of anion-π interactions involving 2-methylaminopyrimidine and its dimer. We demonstrate that these compounds are able to interact favorably with anions. The dimer of 2-methylaminopyrimidine interacts with the anion more strongly than the monomer due to cooperativity effects between the noncovalent hydrogen bonding and anion-π interactions. This pattern, that is, coexistence of hydrogen bonding and anion-π bonding, is observed experimentally in the solid state.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/cg801245g
dc.relation.ispartof Crystal Growth & Design, 2009, vol. 9, num. 5, p. 2363-2376
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title 2-Aminopyrimidine derivatives exhibiting anion-pi interactions: a combined crystallographic and theoretical study.
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-29T13:25:53Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords X-ray structures
dc.subject.keywords anion-pi interaction
dc.subject.keywords 2-aminopyrimidine moiety
dc.subject.keywords 2-aminopyrimidine derivatives
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1021/cg801245g


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