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Hydrogen-bond assisted stabilization of the less favored conformation of a tridentate Schiff base ligand in dinuclear nickel(II) complex: An experimental and theoretical study

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dc.contributor.author Naiya, Subrata
dc.contributor.author Drew, Micahael G.B.
dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Ghosh, Ashutosh
dc.date.accessioned 2018-09-25T07:37:25Z
dc.identifier.uri http://hdl.handle.net/11201/147633
dc.description.abstract [eng] The Schiff base ligand, HL (2-[1-(3-methylamino-propylimino)-ethyl]-phenol), the 1:1 condensation product of 2-hydroxy acetophenone and N-methyl-1,3-diaminopropane, has been synthesized and characterized by X-ray crystallography as the perchlorate salt [H2L]ClO4 (1). The structure consists of discrete [H2L]+ cations and perchlorate anions. Two dinuclear NiII complexes, [Ni2L2(NO2)2] (2), [Ni2L2(NO3)2] (3) have been synthesized using this ligand and characterized by single crystal X-ray analyses. Complexes 2 and 3 are centrosymmetric dimers in which the NiII ions are in distorted fac- and mer-octahedral environments, respectively, bridged by two l2-phenolate ions of deprotonated ligand, L. The plane of the phenyl rings and the Ni2O2 basal plane are nearly coplanar in 2 but almost perpendicular in 3. We have studied and explained this different behavior using high level DFT calculations (RI-BP86/def2-TZVP level of theory). The conformation observed in 3, which is energetically less favorable, is stabilized via intermolecular non-covalent interactions. Under the excitation of ultraviolet light, characteristic fluorescence of compound 1 was observed; by comparison fluorescence intensity decreases in case of compound 3 and completely quenched in compound 2.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1016/j.ica.2010.07.058
dc.relation.ispartof Inorganica Chimica Acta, 2010, vol. 363, num. 14, p. 3904-3913
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Hydrogen-bond assisted stabilization of the less favored conformation of a tridentate Schiff base ligand in dinuclear nickel(II) complex: An experimental and theoretical study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-25T07:37:25Z
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.ica.2010.07.058


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