The structural study, Hirshfeld surface analysis, and DFT calculations of ferrocenyl-hydrazine Schiff base: A novel precursor for the selective preparation of Fe2O3 nanoparticles

Abstract

Ferrocenyl-Hydrazine Schiff base (FHS) was synthesized via a reaction between acetylferrocene and 2, 4-dinitrophenylhydrazine at stoichiometric 1:1 M ratio at 70 °C for 4 h. The crystal structure of the Schiff base was determined by single crystal X-ray diffraction (XRD) technique. The compound was crystallized in a tetragonal crystal system with a space group I41/a. Also, the physical properties of the product were studied by FT-IR, UV-Vis spectroscopies, and density functional theory (DFT) calculation. In this study, inter-molecular interactions were investigated using Hirshfeld surface analysis. Fe2O3 nanopowders (S1) were synthesized by thermal decomposition synthesis by ferrocenyl 2, 4-dinitrophenylhydrazine (FHS) at 800 °C for 8 h. According to TG data, 800 °C was chosen as the reaction temperature. Crystallite nature and phase purity of the prepared compounds were investigated via PXRD and FT-IR techniques. Structural analyses were performed by the FullProf program employing profile matching with constant scale factors. The results showed that the patterns had a main hexagonal structure with a space groupR3−C. The morphological and structural properties of the obtained materials were examined by FESEM images. The photocatalytic performance of the synthesized nanomaterial was studied under the following photocatalytic conditions: 0.1 mL H2O2 and 30 mg catalyst for the removal of methyl orange, rodamin B, alizarin, malachite green (MG), xylenol orange in aqueous solutions under direct visible and UV-Vis light irradiations.