Structural study, vibrational and optical properties, Hirshfeld surface analysis and DFT investigation of a novel organic cation hexachloridostannate(IV), (C5H8N3)2[SnCl6

Abstract

In this work, a novel compound bis(2,6-diaminopyridinium) hexachloridostannate(IV), formulated as (C5H8N3)2[SnCl6], has been synthesized and characterized by powder and single crystal X-ray diffraction (XRD), IR and UV–Vis spectroscopies, and Hirshfeld surface analysis. The title compound crystallizes in the monoclinic system, P21/c space group with a = 7.1481(2) Å, b = 11.1164 (3) Å, c = 12.4535(1) Å, β = 104.688(4)⁰ and V = 957.23(4) Å3. Its crystal structure can be described as an alternation between organic and inorganic columns running along the a-axis. The structure is stabilized by N–H ….Cl hydrogen bonds and π-π interactions. Hirshfeld surface analysis has been performed to gain insight into the behavior of intermolecular interactions. The powder XRD data confirms the phase purity of the crystalline sample. The calculations were performed using the B3LYP functional and 6-311 + G(2d, 2p) basis set for H, C, N, Cl and LANL2DZ for Sn. The optical proprieties were investigated by UV–Vis spectroscopy study and the electronic properties HOMO and LUMO energies were calculated by TD-DFT and the CPCM model using methanol as solvent. The nucleophilic and electrophilic binding site regions are elucidated using the molecular electrostatic potential (MEP).