Experimental, theoretical, characterization and optical investigation of a new hybrid material (8-HQ)2[FeCl4]·Cl

In this work, single crystals of the new hybrid material (C9H8NO)2[FeCl4]·Cl abbreviated (8-HQ)2[FeCl4]·Cl were grown by the solvent evaporation method. The X-ray diffraction (XRD) analysis revealed a triclinic system with space group Pī. The crystal packing is stabilized by hydrogen bonds and π-π interactions. Moreover, Hirshfeld surface analysis was performed to achieve a quantitative insight into the intermolecular interactions. The theoretical analysis of the compound was carried out by (DFT) calculations. The optimized molecular structure and the vibrational spectra are in good consistency with the experimental data. The UV-Visible absorption and the photoluminescence (PL) of (8-HQ)2[FeCl4]·Cl were also presented. The photoluminescence measurements showed a blue emission around 523 nm at room temperature. The lowering in the HOMO and LUMO energy gap explains the eventual charge transfer interactions that take place within the molecules and illustrate its use with a range of applications to semiconducting materials that have been presented in the literature.