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Cadmium(II) complexes containing N,N´-dimethylvioluric acid as ligand or counteranion: Synthesis, characterization, crystal structures and DFT study

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dc.contributor.author Banik, Rupak
dc.contributor.author Roy, Subhadip
dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Frontera Beccaria, Antonio
dc.contributor.author Das, Subrata
dc.date.accessioned 2018-10-05T10:52:11Z
dc.identifier.uri http://hdl.handle.net/11201/147967
dc.description.abstract [eng] N,N0-dimethylvioluric acid mono hydrate (HDMV) (1$H2O) and two cadmium(II) complexes with N-donor ligands of formula [Cd(DMV)2(benzim)2]$2H2O (2) (benzim ¼ benzimidazole) and [Cd(H2O)4(py)2](DMV)2 (3) (py ¼ pyridine) have been synthesized. Free N,N0-dimethyl violuric acid mono hydrate (HDMV) and the complexes have been fully characterized by elemental analysis, IR, 1H and 13C NMR spectral methods, fluorescence spectroscopy, TGA and structural X-ray crystallography. HDMV (1$H2O) which remains in keto-oxime form in the solid state transforms to the nitroso-enolato form in the complexes [(2) and (3)]. A typical R1 2(6) motif with a bifurcating hydrogen bond is observed in all three structures. Dimethylviolurate anion acts as a bidentate ligand in (2), whereas in (3) it is present as a counter-ion, outside the coordination sphere. In addition, DFT-D3 calculations have been performed to study interesting noncovalent interactions observed in the solid states of (1) and (2) with special interest in the lone pair (lp)-p interactions and their interplay with p-p interactions.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1039/C4RA10251G
dc.relation.ispartof Rsc Advances, 2015, vol. 5, p. 10826-10836
dc.rights (c) Banik, Rupak et al., 2015
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Cadmium(II) complexes containing N,N´-dimethylvioluric acid as ligand or counteranion: Synthesis, characterization, crystal structures and DFT study
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-05T10:52:11Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2078-01-01
dc.embargo 2078-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1039/C4RA10251G


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