Supramolecular self-assembly of M-IDA complexes involving lone pair center dot center dot center dot pi interactions: crystal structures, Hirshfield surface analysis, and DFT calculations [H(2)IDA =iminodiacetic acid, M = Cu(II), Ni(II)]

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dc.contributor.author Seth, Saikat Kumar
dc.contributor.author Saha, Indranil
dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Kar, Tanusree
dc.contributor.author Mukhopadhyay, Subrata
dc.date.accessioned 2018-09-25T09:45:13Z
dc.identifier.uri http://hdl.handle.net/11201/147640
dc.description.abstract [eng] Mononuclear copper(II) and nickel(II) complexes, [(C5H6N2)Cu(IDA)(H2O)] (1) and (C5H7N2)2[Ni(IDA)2(H2O)] (2) [H2 IDA = iminodiacetic acid; C5H6N2 = 4-aminopyridine; C5H7N2 = protonated 2-aminopyridine], have been synthesized, and their crystal structures were solved using single crystal X-ray diffraction data. A detailed analysis of Hirshfeld surfaces and fingerprint plots facilitates a comparison of intermolecular interactions, which are crucial in building different supramolecular architectures. Molecules are linked by a combination of N H3 3 3 O, O H3 3 3O and C H3 3 3O hydrogen bonds into two-dimensional framework, whose formation is readily analyzed in terms of substructures of lower dimensionality with zero finite zero-dimensional dimeric units as the building blocks within the structures. Moreover, the aromatic molecules that are engaged in lone pair 3 3 3 π interactions with the noncoordinated carbonyl moieties play a crucial role in stabilizing the self-assembly process observed for both complexes. Intricate combinations of hydrogen bonding, lone pair 3 3 3 π and π π interactions are fully described along with the computational studies.
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dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/cg200506q
dc.relation.ispartof Crystal Growth & Design, 2011, vol. 11, p. 3250-3265
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Supramolecular self-assembly of M-IDA complexes involving lone pair center dot center dot center dot pi interactions: crystal structures, Hirshfield surface analysis, and DFT calculations [H(2)IDA =iminodiacetic acid, M = Cu(II), Ni(II)]
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-09-25T09:45:13Z
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/cg200506q


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