Crystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato‑bridged copper(II) complex: μ‑oxalato‑bis[(2,2’‑bipyridine) hydrate copper(II) nitrate]

Zina Boutobba2024-02-152024-02-152019-11-15http://dspace.univ-khenchela.dz:4000/handle/123456789/1081Thefcopperfcomplexff[Cu (Bipy) ]f (Bipyf=f2,2′-bipyridine;f C f=foxalate)fhasfbeenfsynthesizedfandf characterizedfbyfsingle-crystalfX-rayfdiiractionfandfFTIRfspectroscopy.fThefstructurefdeterminationfrevealedfthatftheftitlef compoundfcontainsfcentrosymmetricfdoublyfchargedfdinuclearfoxalato-bridgedfcopper(II)fcomplexfcations,fnitratefcounterf ionsfandfwaterfmolecules.fInfthisfcomplex,fthefoxalatefligandfisfcoordinatedfinfafbis-bidentatefbridgingfmodeftofthefcopperf atoms.fEachfCu(II)fatomfhasfafdistortedftetragonal–bipyramidalfenvironment,fbeingfcoordinatedfbyftwofNfatomsfoffafchelatingf2,2′-bipyridinefligandfandftwofOfatomsfoffthefdoublyfdeprotonatedfoxalatefanion.fPairsfoffmonodentatefnitratefanionsf andfaquafligandsfareflinkedftofthefmetallicfcationsfinfanfaxialfposition.fThefH-bondsfoccurringfinfthefcrystalfstructurefresultf infthefformationfoff2Dfsupramolecularfchainsfandf3Dfnetworks.fThefHirshfeldfsurfacefanalysisfoffthefcomplexfhasfshownf thefpresencefoffstrongfO–H…OfandfC–H…Ofhydrogenfbondsftogetherfwithfnon-classicalfweakfC–H…±,f±…±,f±…lp/lp…±f andflpf…lpfinteractions.fFurthermore,ftheftheoreticalfcalculationsfresultsfarefinfagreementfwithfthefexperimentalfgeometricf parameters.fThefNMRfspectrafandfthefMEPfmapsfwerefalsofcalculated.enCrystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato‑bridged copper(II) complex: μ‑oxalato‑bis[(2,2’‑bipyridine) hydrate copper(II) nitrate]Crystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato‑bridged copper(II) complex: μ‑oxalato‑bis[(2,2’‑bipyridine) hydrate copper(II) nitrate]Article