Novel thiocyanate complexes of cadmium(II) – Synthesis, spectroscopic characterization, X-ray studies and DFT calculations

Three novel thiocyanate cadmium(II) compounds [Cd(ind)2(SCN)2]n (1), [Cd(dpa)Cl(SCN)]n (2) and [Cd(terpy)(SCN)2] (3) were synthesized and characterized by spectroscopic and crystallographic methods. Thiocyanate ions of 1 act as bridging ligands generating a one-dimensional chain constructed of Cd(SCN)2Cd units and expanding along the crystallographic direction [1 0 0]. The Cd(II) ions of 2 are bridged by alternating di-μ-Cl and di-μ1,3-NCS bridges to one-dimensional chain running along the crystallographic direction [0 1 0]. [Cd(terpy)(SCN)2] (3) is a square pyramidal mononuclear compound.The fluorescence properties of the complexes 1 and 2 were examined in solid state, whereas fluorescence spectra of 3 were recorded in both solid state and solution. All they were compared with the fluorescence properties of the free ligands. Additionally, the electronic spectrum of 3 were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.

Three novel thiocyanate cadmium(II) complexes were synthesized and characterized by spectroscopic and crystallographic methods. Two of them, [Cd(ind)2(SCN)2]n (1) and [Cd(dpa)Cl(SCN)]n (2) create infinite one-dimensional coordination structure. Thiocyanate ions of 1 act as bridging ligands generating a chain constructed of Cd(SCN)2Cd units and expanding along the crystallographic direction [1 0 0]. The Cd(II) ions of 2 are bridged by alternating di-μ-Cl and di-μ1,3-NCS bridges to one-dimensional chain running along the crystallographic direction [0 1 0]. The third [Cd(terpy)(SCN)2] (3) is a square pyramidal mononuclear compound. The electronic spectrum of 3 were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. The fluorescence properties of 1, 2 and 3 were examined and compared with free ligands.Figure optionsDownload as PowerPoint slideHighlights
► Three novel thiocyanate cadmium(II) complexes compounds were synthesized.
► Two of them create infinite one-dimensional coordination structure.
► The compounds were identified by IR, UV–Vis spectroscopy and X-ray analysis.
► The fluorescence properties of the complexes were examined and compared with free ligands.
► The electronic spectrum of 3 were investigated at the TDDFT level employing B3LYP/LANL2DZ.