Synthesis, structure and DFT studies of a chelidamic acid based Cu coordination polymer: On the importance of pi-pi interactions and hexameric water cluster

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dc.contributor.author Mirzaei, Masoud
dc.contributor.author Eshtiagh-Hosseini, Hosseine
dc.contributor.author Karrabi, Zahra
dc.contributor.author Notash, Behrouz
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-09-19T12:41:57Z
dc.identifier.uri http://hdl.handle.net/11201/147504
dc.description.abstract [eng] One-dimensional coordination polymer, i.e., {(Hampy)[Cu(chel)(H2O)] 2H2O}n (1, ampy = 2-amino-6- methylpyridine, H3chel = chelidamic acid), has been synthesized and characterized by elemental analysis, IR spectroscopy, solution studies and X-ray single-crystal diffraction. In the monomeric unit of compound 1 the metal center exhibits a distorted square-pyramidal coordination sphere. The Cu(II) ion is coordinated to chelidamic acid and water. These monomers are interlinked generating a 1D polymer by means of the para hydroxyl group of the ligand. Protonated 2-amino-6-methylpyridine rings act as counter cations. The crystal lattice is aggregated through intermolecular interactions, such as electrostatic attraction, N-H O, O-H O and C-H O hydrogen bonding and aromatic p stacking interactions. Hydrogen bond interactions between the water molecules led to formation of six-membered rings with chair conformation. These assemblies are described and analyzed by means of density functional theory (DFT) calculations since they play an important role in the construction of three-dimensional supramolecular frameworks.
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dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.molstruc.2014.09.053
dc.relation.ispartof Journal of Molecular Structure, 2015, vol. 1080, p. 30-36
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Synthesis, structure and DFT studies of a chelidamic acid based Cu coordination polymer: On the importance of pi-pi interactions and hexameric water cluster
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-19T12:41:57Z
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/j.molstruc.2014.09.053


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