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]

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2019-11-15
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Thefcopperfcomplexff[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.
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