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Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions

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dc.contributor.author Das, Amrita
dc.contributor.author Choudhury, Somnath Ray
dc.contributor.author Dey, Biswajit
dc.contributor.author Yalamanchili, Sampath Kumar
dc.contributor.author Helliwell, Madeleine
dc.contributor.author Gamez, Patrik
dc.contributor.author Mukhopadhyay, Subrata
dc.contributor.author Estarellas Martín, Carolina
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-10-05T11:50:35Z
dc.identifier.uri http://hdl.handle.net/11201/147974
dc.description.abstract [eng] Two Mg(II) malonate complexes with protonated 2-aminopyridine and protonated 2-amino-4-picoline as counterions, namely, (C5H7N2)4[Mg(C3H2O4)2(H2O)2](ClO4)2 (1) and (C6H8N2H)2[Mg(C3H2O4)2(H2O)2] ·4H2O (2) [C5H7N2 ) protonated 2-aminopyridine, C3H4O4 ) malonic acid, C6H8N2H ) protonated 2-amino-4- picoline], have been synthesized from purely aqueous media, and their crystal structures have been determined by single-crystal X-ray diffraction. The role of lone pair · · ·π interactions in stabilizing the self-assembly process appears to be of great importance in both complexes. Additional weak forces like anion · · ·π and noncovalent O· · ·O interactions are also found to be operating in 1. A rare combination of lone pair · · ·π and anion · · ·π interactions in 1, of the type lone pair · · ·π/π· · ·π/π· · · anion · · ·π/π· · · lone pair, is observed, and this unusual supramolecular network is fully described here. An attempt to prepare an analogous complex with 2-amino-4-picoline resulted in 2, which is isomorphous with our recently reported transition-metal complexes of the type (C6H8N2H)2[M(C3H2O4)2(H2O)2] ·4H2O (M) Ni/Co/Mn). A high-level DFT-D study (RI-B97-D/TZVP) has been used to characterize the different noncovalent interactions present in the solid state. We have also analyzed some crystal fragments to examine energetically some important assemblies that drive the crystal packing. Finally, we have studied the influence of magnesium on some hydrogenbonding interactions
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1021/jp911884x
dc.relation.ispartof Journal of Physical Chemistry B, 2010, vol. 114, num. 15, p. 4998-5009
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-05T11:50:35Z
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/jp911884x


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