Hydrogen Bond, pi¿pi, and CH¿pi Interactions Governing the Supramolecular Assembly of Some Hydrazone Ligands and Their Mn(II) Complexes ¿ Structural and Theoretical Interpretation

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dc.contributor.author Sadhukhan, Dipali
dc.contributor.author Maiti, Monami
dc.contributor.author Pilet, Guillaume
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Mitra, Samiran
dc.date.accessioned 2018-09-21T10:57:42Z
dc.identifier.uri http://hdl.handle.net/11201/147579
dc.description.abstract [eng] The hydrazone Schiff base ligands (E)-N -(2-hydroxybenzylidene) acetohydrazide (HL1) and (E)-N -(2,3-dihydroxybenzylidene) acetohydrazide (H2L2) with a functional group variation in the aromatic moiety have been synthesized. The ligands have been used to synthesize the following MnII complexes: the mononuclear complex [Mn(HL1)2]- [ClO4]2·2H2O (1), the cocrystallized discrete dinuclear complex {[Mn(HL1)2]·[Mn(L1)2]}[ClO4]2 (2), and the phenoxidobridged dinuclear complex [Mn(μ-HL2)(H2O)]2[ClO4]2 (3). The ligands and the complexes were characterized by FTIR and UV/Vis spectroscopic techniques, and their crystal structures were determined by single-crystal X-ray diffraction analysis. 1H and 13C NMR spectroscopy shows evidence of keto-enol tautomerism of the ligands in solution. All of the compounds develop hydrogen-bonded assemblies of different dimensionalities and architectures. CH-π and π-π interactions also contribute significantly to the overall binding energies of the supramolecular assemblies. The supramolecular interaction energies have been computed at the BP86- D3/def2-TZVPD level of theory.
dc.format application/pdf
dc.relation.isformatof Versió preprint del document publicat a: https://doi.org/10.1002/ejic.201500030
dc.relation.ispartof European Journal of Inorganic Chemistry, 2015, vol. 2015, p. 1958-1972
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Hydrogen Bond, pi¿pi, and CH¿pi Interactions Governing the Supramolecular Assembly of Some Hydrazone Ligands and Their Mn(II) Complexes ¿ Structural and Theoretical Interpretation
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion
dc.date.updated 2018-09-21T10:57:42Z
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/10.1002/ejic.201500030


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