Synthesis, spectral, structural and Hirshfeld surface analysis of bis(5-ammonium isophthalic acid) hexabromostannate(IV) tetrahydrate hybrid

A Tin(IV)-5-ammonium isophthalic acid hybrid has been successfully synthesized at room temperature using 5-ammonium isophthalic acid hydrobromide and tin (IV) bromide as precursors. Single-crystal X-ray diffraction analysis reveals that the compound crystallizes in a triclinic system with a centrosymmetric space group Pī, where the asymmetric unit consists of one [C8H8NO]+ cation, half of a [SnBr6]2− anion, and two water molecules. The crystal cohesion is reinforced by a network of intermolecular interactions, including N–H⋯Br, O–H⋯Br, N–H⋯O, and O–H⋯O hydrogen bonds, which play a crucial role in stabilizing the crystal structure and ensuring its integrity. BVS calculations performed on SnBr62− anion resulted in 3.95, it is conclusively shown that tin's near the formal oxidation state is 4+. At room temperature, diffuse reflectance spectral measurements indicated a band gap of 2.93 eV. The 1H and 13C NMR analyses reveal distinct chemical shifts and broadening due to coupling effects, providing critical insights into the structural arrangement and interactions within the compound. Fingerprint plots have been utilized to identify and quantify the percentage of hydrogen bonding interactions. A Tin(IV)-5-ammonium isophthalic acid hybrid was synthesized and structurally characterized. Reflectance measurements were conducted to analyze the optical properties of the hybrid. The band gap energy was calculated based on the measured reflectance data. [Display omitted] •This research focuses on the successful synthesis of a novel self-assembled, less toxic Tin(IV)-5-ammonium isophthalic acid hybrid, harvests at room temperature.•Characterization techniques included elemental analysis, FTIR, NMR, TGA, SEM, EDS, XRF, optical spectroscopy, and single crystal X-ray diffraction.•The BVS value for the compound is 3.95, confirming the formal oxidation state of tin as a quadrivalent.•Detailed information on the intermolecular interactions in the compound was elucidated using 3D Hirshfeld surfaces and 2D fingerprint plots.