M(II)-malonate complexes (M = Mg, Cu, Ni and Co) characterized by layered structures: experimental observation, hirshfeld surface analysis and theoretical study

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dc.contributor.author Mitra, M.
dc.contributor.author Seth, S.K.
dc.contributor.author Choudhury, S.R.
dc.contributor.author Manna, P.
dc.contributor.author Das, A.
dc.contributor.author Helliwell, M.
dc.contributor.author Bauzá, A.
dc.contributor.author Mukhopadhyay, S.
dc.contributor.author Frontera, A.
dc.date.accessioned 2020-05-05T08:27:59Z
dc.identifier.uri http://hdl.handle.net/11201/152225
dc.description.abstract [eng] A MgII complex containing malonate as the primary ligand and 4‐aminopyridine as the secondary ligand (counter ion), namely (ampyH)2[Mg(mal)2(H2O)2] (1; ampyH = protonated 4‐aminopyridine, malH2 = malonic acid), has been synthesized from purely aqueous media just by mixing the reactants in their stoichiometric proportions. Its crystal structure was determined by single‐crystal X‐ray diffraction. In 1, monomeric metal malonate units [Mg(mal)2(H2O)2]2- are interlinked through hydrogen bonds to generate infinite 2D supramolecular sheets. These supramolecular sheets are bridged by 4‐aminopyridine molecules to generate a 3D structure. Similar complexes containing 4‐aminopyridine as the secondary ligand (counter ion) show an identical self‐assembly process, except for the copper analogue, which was found to be polymeric in nature. By means of DFT theoretical calculations (BP86‐D3/def2‐TZVPD), we provide a plausible explanation for this different behaviour and present an energetic analysis of the complexes. The Hirshfeld surfaces of the Mg structure and related Cu, Ni and Co structures were analyzed to clarify the nature of the intermolecular interactions.
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dc.relation.isformatof Versió preprint del document publicat a: https://doi.org/10.1002/ejic.201300459
dc.relation.ispartof European Journal of Inorganic Chemistry, 2013, vol. 2013, num. 26, p. 4679-4685
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title M(II)-malonate complexes (M = Mg, Cu, Ni and Co) characterized by layered structures: experimental observation, hirshfeld surface analysis and theoretical study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion
dc.date.updated 2020-05-05T08:27:59Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2026-12-31
dc.embargo 2026-12-31
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1002/ejic.201300459


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