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

• Published in: Journal of molecular structure Vol. 1269
• Main Authors: Bahrouni, Yahya, Ayed, Brahim
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05-12-2022
• Subjects: DFT calculation; Hirshfeld surface; Hybrid; Infrared spectroscopy; UV-visible; X-ray diffraction; UV-visible; Hybrid; X-ray diffraction; Infrared spectroscopy; DFT calculation; Hirshfeld surface
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.133757

•New hybrid hexachlorostannate (IV) Material was prepared by aqueous solution and the structure was established with single crystal X-ray crystallography.•A detailed study on the DFT has been performed for the new hybrid material, using B3LYP method with 6-311g+(2d,2p) set for C, H, N, O, Cl atoms and LANL2DZ basis set for Sn atom.•Experimental and calculated spectra analyses such as IR/UV-Vis, were used to characterize the compound.•The Hirshfeld surface analysis was used to identify the close contacts within the crystal structure.•AIM topological analysis, NCI/RDG and NBO studies have been achieved to study the different interactions within molecular structure.
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.