New 1D diorganotin(iv) dithiolate coordination polymers: crystallographic, computational, Hirshfeld surface and thermal analyses

Abstract

Three new 1D coordination polymers (CPs) containing diorganotin(IV) moieties, viz. dimethyltin(IV) (1), di-n-butyltin(IV) (2) and diphenyltin(IV) (3) coordinated to a dinegative dithiolate ligand derived from benzyl cyanide have been synthesized and characterized using elemental analyses, FTIR, ¹H, ¹³C and ¹¹⁹Sn NMR spectroscopy and UV-vis spectroscopy. Single-crystal X-ray diffraction studies for coordination polymers 1 and 2 indicated that the immediate geometry around Sn(IV) in both the CPs is close to being both distorted square pyramidal and distorted trigonal bipyramidal as suggested by the index of the trigonality (τ₅) parameter which is satisfied by two aliphatic fragments, two sulfurs of the dithiolate ligand and cyano nitrogen of another dithiolate ligand. The supramolecular architecture in 1 is stabilized by interesting C⋯Sn interactions along with C–H⋯C, C–H⋯S and C⋯S interactions, while in 2, C–H⋯S, S⋯S and C–H⋯π interactions stabilize the solid-state structure. The weak interactions in both compounds have been addressed with the aid of Hirshfeld surface analyses as well as fingerprint plots and further these interactions have been addressed using quantum theory of atoms in molecules (QTAIM) and DFT studies. Also, TGA for all the three compounds indicated that they can also be used as single source precursors for tin sulfides.