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

摘要: Abstract Ferrocenyl-Hydrazine Schiff base (FHS) was synthesized via a reaction between acetylferrocene and 2, 4-dinitrophenylhydrazine at stoichiometric 1:1 M ratio 70 °C for 4 h. The crystal structure of the determined by single X-ray diffraction (XRD) technique. compound crystallized in tetragonal system with space group I41/a. Also, physical properties product were studied FT-IR, UV-Vis spectroscopies, density functional theory (DFT) calculation. In this study, inter-molecular interactions investigated using Hirshfeld surface analysis. Fe2O3 nanopowders (S1) thermal decomposition synthesis ferrocenyl 800 °C 8 h. According to TG data, chosen as temperature. Crystallite nature phase purity prepared compounds PXRD FT-IR techniques. Structural analyses performed FullProf program employing profile matching constant scale factors. results showed that patterns had main hexagonal R 3 − C . morphological structural obtained materials examined FESEM images. photocatalytic performance nanomaterial under following conditions: 0.1 mL H2O2 30 mg catalyst removal methyl orange, rodamin B, alizarin, malachite green (MG), xylenol orange aqueous solutions direct visible light irradiations.