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Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study

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dc.contributor.author Mirzaei, Masoud
dc.contributor.author Eshtiagh-Hosseini, Hossein
dc.contributor.author Bolouri, Zahra
dc.contributor.author Rahmati, Zahra
dc.contributor.author Esmaeilzadeh, Atefeh
dc.contributor.author Hassanpoor, Azam
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Barcelo-Oliver, Miquel
dc.contributor.author Mague, Joel T.
dc.contributor.author Notash, Behrouz
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-09-24T11:14:33Z
dc.identifier.uri http://hdl.handle.net/11201/147620
dc.description.abstract [eng] To examine the influence of the metal ions and their counterions on crystalline networks, we have designed and synthesized six MX2/8-aminoquinoline (8-aq) (M = MnII, CuII, CdII and X = Cl−, Br−, I−, NO3 −, SCN−) complexes, having the formulas [Mn(8-aq)2 I2]·(1), [Mn(8-aq)2(H2O)2](8-aq)3·Br2 (2), [Mn(8-aq)2(SCN)2] (3), [Cu(8-aq)2Cl(H2O)]·Cl·H2O (4), [Cu(8- aq)2(NO3)(H2O)]·NO3 (5), and Cd(8-aq)2I2 (6). Single-crystal Xray diffraction analyses showed that all of the complexes have a distorted octahedral geometry, in which each 8-aq molecule acts as a bidentate ligand and coordinates to the central metal ion with its common coordination mode, to form an N,N′ chelating motif. Remarkably, the influence of the counterion on the geometry of the complex is very significant since both I− and SCN− anions are coordinated to the metal ion in compounds 1, 3, and 6, adopting a cis configuration, while a single anion occupies an axial position in compounds 4 and 5 (Cl− and NO3 −, respectively) and the other counterion is not coordinated. Finally, both Br− anions are not coordinated in the cationic complex 2 (Mn metal center). In all cases, there are extended supramolecular networks due to cooperativity hydrogen-bonding and π−π stacking interactions that play an essential role in the formation and stability of the crystalline materials. The binding energies attributed to the different interactions have been evaluated using DFT calculations.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/cg501752e
dc.relation.ispartof Crystal Growth & Design, 2015, vol. 15, p. 1351-1361
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-24T11:14:33Z
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/10.1021/cg501752e


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