Supramolecular structure, Hirshfeld surface analysis, optical study and DFT calculations of a new chlorostannate(II) hybrid material

Abstract

This paper reports the synthesis and characterization of a new chlorostannate(II) hybrid material, 2(C4H4FN3O).SnCl6.2(H2O), 1. The structure studied by single crystal X-ray diffraction reveals a zero-dimensional (0D) [SnCl6]2− octahedra surrounded by protonated Flucytosine cations (C4H4FN3O)+. The molecular packing is maintained stable via hydrogen bonds N/C/OH···Cl, and NH···O hydrogen bonds, and Cl/F···π interactions. Hirshfeld surface analysis showed that the most significant contacts in crystal packing are H···Cl/Cl···H interactions (41.2 %), H···O/O···H interactions (11 %) and N···Cl/Cl···N interactions (10.4 %) interactions, respectively. The band gap energy of the material was measured to be 3.6 eV, indicating the semiconductor behavior of the material. The theoretical calculations were carried out using DFT and TD-DFT methods to appraise the molecular geometry, electronic absorption spectra, frontier molecular orbitals (FOMs), and global reactivity descriptors. Calculations reveal that the energy gap (Eg) and other chemical reactivity descriptors are primarily linked to the inorganic anion, and the organic cation, reflecting their importance in the activity and the antioxidant activity.