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

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.