Experimental and computational investigation of a novel organic cation hexachlorostannate (IV) material (C7H9N2O)2(SnCl6)

Abstract

A novel organic–inorganic hybrid material (C7H9N2O)2(SnCl6) was obtained by synthetic reaction in aqueous solution. The crystallographic study shows that the investigated compound crystallizes in the triclinic system with P-1 space group. Its unit cell dimensions are a = 7.0859 (7) Å, b = 9.0553 (9) Å, c = 9.1442 (8) Å, a = 81.152(8) Å3, b = 87.126 (8) Å3, c = 67.977 (10) Å3 with V = 537, 43(25) and Z = 2.The three-dimensional framework and the stability of the crystal are insured by N−H⋯Cl, N−H⋯O and C−H⋯O hydrogen bonds and Cg⋯Cg (π⋯π) stacking. The vibrational absorption bands were recorded by IR spectroscopy and have been identified in relation to the crystal structure of a made-up (C7H9N2O)2(SnCl6) sample. The optical properties of the crystal were studied by using UV–visible absorption spectroscopy. The intermolecular interactions occurring in the crystal and their relative contributions in building the solid-state architecture, were quantified by using the three-dimensional Hirshfeld surfaces and two-dimensional fingerprint plots. In addition, the molecular geometries, vibrational frequencies of the compounds in the ground state have been performed using density functional theory (DFT) method, at B3LYP with 6-311g+(2d,2p) set for C, H, N, O, Cl atoms and LANL2DZ basis set for Sn atom.Topological AIM approaches and noncovalent interaction reduced density gradient (NCI-RDG) analyses and were pursued to generate a profound understanding of the structure-directing interactions in the compound. The NBO analysis was carried out to provide information about the delocalization of charge and energy density of atoms.