Synthesis, X-ray characterization and computational studies of Cu(II) complexes of N-pyrazolyl pyrimidine

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dc.contributor.author Cañellas, Pablo
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author García-Raso, Ángel
dc.contributor.author Fiol Arbós, Juan Jesús
dc.contributor.author Deyà Serra, Pere Maria
dc.contributor.author Molins, Elies
dc.contributor.author Mata, Ignasi
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-09-24T09:34:24Z
dc.identifier.uri http://hdl.handle.net/11201/147610
dc.description.abstract [eng]In this manuscript we report the synthesis and X-ray characterization of several complexes of Cu(II) with a 2-(1H-pyrazol-1-yl)-pyrimidine (L) ligand. Complexes CuLCl2 (1), [CuL2(H2O)2](NO3)2 (2) and [CuL2H2O](NO3)2 (3) are mononuclear systems and [CuL(NO3)2]n (4) is polymeric. In the solid state, complexes 2 and 3 are characterized by the presence of anion-π interactions that are relevant for the final 3D architecture and packing. In complexes 1 and 4, where the counterion is directly bonded to the metal, anion-π interactions are not observed. High level ab initio calculations (RI-MP2/def2-TZVP) have been used to evaluate the noncovalent interactions observed in the solid state and the interplay between them. We also demonstrate that the presence of anions above the aromatic ligand is not due only to strong electrostatic interactions between the counterparts.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1039/c2td31162c
dc.relation.ispartof Dalton Transactions, 2012, vol. 41, num. 36, p. 11161-11169
dc.rights (c) Cañellas, Pablo et al., 2012
dc.title Synthesis, X-ray characterization and computational studies of Cu(II) complexes of N-pyrazolyl pyrimidine
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-24T09:34:24Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.subject.keywords Noncovalent Interactions
dc.subject.keywords Pi interactions
dc.subject.keywords X-ray structure
dc.subject.keywords Ab initio calculations
dc.subject.keywords Molecular Recognition
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1039/c2td31162c


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