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3-Picoline Mediated Self-assembly of M(II)¿Malonate Complexes (M = Ni/Co/Mn/Mg/Zn/Cu) Assisted by Various Weak Forces Involving Lone pair-pi, pi-pi and Anion···pi-hole Interactions

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dc.contributor.author Mitra, Monojit
dc.contributor.author Manna, Prankrishna
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Ballester Balaguer, Pablo José
dc.contributor.author Seth, Saikat Kumar
dc.contributor.author Choudhury, Somnath Ray
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Mukhopadhyay, Subrata
dc.date.accessioned 2018-10-04T12:28:31Z
dc.identifier.uri http://hdl.handle.net/11201/147932
dc.description.abstract [eng] Five M(II)−malonate complexes having a common formula (C6H9N2)4[MII(C3H2O4)2(H2O)2]- (PF6)2.(H2O)2 (1−5) [where C6H9N2 = protonated 3- picoline, M(II) = Ni/Co/Mn/Mg/Zn, C3H4O4 = malonic acid, and PF6 − = hexafluorophospahte], have been synthesized and their crystal structures have been determined. Complexes 1−5 were found to be isostructural and protonated 3-picoline has primarily mediated the self-assembly process. Role of a discrete water dimer in complexes 1−5 was also studied. Weaker π−interactions have also played crucial role in s t a b i l i z ing 1D chain constructed by d is c r e t e [MII(C3H2O4)2(H2O)2] units. An additional copper complex namely, (C6H9N2)4[Cu(C3H2O4)2](PF6)2 (6) has been synthesized from the same reagents and was found to have a completely different structure from the others. Structures of all the complexes are fully described and compared here. Moreover, the lone pair−π and π−π noncovalent interactions have been analyzed by means of DFT calculations, mainly focusing our attention to the influence of the coordinating metal on the strength of the interactions and the interplay between hydrogen bonding and π-interactions. We also present here Hirshfeld surface analysis to investigate the close intermolecular contacts.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp510075m
dc.relation.ispartof Journal of Physical Chemistry B, 2014, vol. 118, p. 14713-14726
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title 3-Picoline Mediated Self-assembly of M(II)¿Malonate Complexes (M = Ni/Co/Mn/Mg/Zn/Cu) Assisted by Various Weak Forces Involving Lone pair-pi, pi-pi and Anion···pi-hole Interactions
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-04T12:28:31Z
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/jp510075m


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