A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer

Manna, Prankrishna; Choudhury, Somnath Ray; Mitra, Monojit; Seth, Saikat Kumar; Helliwell, Madeleine; Bauzá Riera, Antonio; Frontera Beccaria, Antonio; Mukhopadhyay, Subrata

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dc.contributor.author	Manna, Prankrishna
dc.contributor.author	Choudhury, Somnath Ray
dc.contributor.author	Mitra, Monojit
dc.contributor.author	Seth, Saikat Kumar
dc.contributor.author	Helliwell, Madeleine
dc.contributor.author	Bauzá Riera, Antonio
dc.contributor.author	Frontera Beccaria, Antonio
dc.contributor.author	Mukhopadhyay, Subrata
dc.date.accessioned	2018-09-21T08:14:14Z
dc.identifier.uri	http://hdl.handle.net/11201/147573
dc.description.abstract	[eng] A Cu(II)malonatecomplexwithformula[Cu(C3H2O4)(C6H8N2)(H2O)]2 4H2O (1)[C6H8N2¼2-picolyla- mine, C3H2O2 4 ¼malonate dianion]hasbeensynthesizedbymixingthereactantsintheirstoichiometric proportion anditscrystalstructurehasbeendeterminedbysingle-crystalX-raydiffraction.In 1, monomeric neutralmetalmalonateunits[Cu(C3H2O4)(C6H8N2)(H2O)] areinterlinkedwitheachother through hydrogenbonds,weaklonepair⋯π and cuprophilicinteractionstogeneratesupramolecular dimers, whichinturnfurtherassociatedthroughhydrogenbondingtoforminfinite 1Dchains.Water dimers, throughseriesofhydrogenbondsandweak π-stacking forcesarefoundtoberesponsiblefor interconnectionof1Dchains,whichresultedina3Dnetwork.Adensityfunctional(DFT)studyofthe energetic featuresofseveralnoncovalentinteractionsobservedinthesolidstatehavebeenanalyzedand characterizedusingBader'stheoryof "atoms-in-molecules". WealsopresenthereHirshfeldsurface analysistoinvestigatethecloseintermolecularcontacts.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1016/j.jssc.2014.08.019
dc.relation.ispartof	Journal of Solid State Chemistry, 2014, vol. 220, p. 149-156
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-09-21T08:14:14Z
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.jssc.2014.08.019